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Chemical ID: 6016482
Chemical ID:
6016482
Name [?]:
N-[[(4-fluorophenyl)methyl-(2-furylmethyl)carbamoyl]methyl]-N-(2-morpholinoethyl)-4-nitro-benzamide
SMILES [?]:
c1cc(oc1)CN(Cc2ccc(cc2)F)C(=O)CN(CCN3CCOCC3)C(=O)c4ccc(cc4)[N+](=O)[O-]
InChi [?]:
InChI=1/C27H29FN4O6/c28-23-7-3-21(4-8-23)18-31(19-25-2-1-15-38-25)26(33)20-30(12-11-29-13-16-37-17-14-29)27(34)22-5-9-24(10-6-22)32(35)36/h1-10,15H,11-14,16-20H2
InChi Info:
AuxInfo=1/0/N:1,2,10,14,31,35,11,13,32,34,21,20,23,27,5,24,26,8,6,18,9,30,12,33,3,16,28,15,22,19,7,36,17,29,37,38,25,4/E:(3,4)(5,6)(7,8)(9,10)(13,14)(16,17)(35,36)/CRV:32.5/rA:38nCCCOCCNCCCCCCCFCOCNCCNCCOCCCOCCCCCCN+OO-/rB:s1;d2;s3;d1s4;s3;s6;s7;s8;s9;d10;s11;d12;d9s13;s12;s7;d16;s16;s18;s19;s20;s21;s22;s23;s24;s25;s22s26;s19;d28;s28;s30;d31;s32;d33;d30s34;s33;d36;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H29FN4O6 |
All Atoms: | 38 |
Heavy Atoms: | 38 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.11984 |
Area: | 714.863 |
Solvation: | -12.7517 |
Coulombic: | -68.096 |
Bond Count [?]
All: | 41 |
Single: | 30 |
Double: | 11 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 524.541 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 9 |
XLogP: | 2.38 |
LogP (Chemaxon): | 2.59 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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