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Chemical ID: 6023877
Chemical ID:
6023877
Name [?]:
2-benzyloxy-N-[[(4-fluorophenyl)methyl-(2-thienylmethyl)carbamoyl]methyl]-N-(tetrahydrofuran-2-ylmethyl)acetamide
SMILES [?]:
c1ccc(cc1)COCC(=O)N(CC2CCCO2)CC(=O)N(Cc3ccc(cc3)F)Cc4cccs4
InChi [?]:
InChI=1/C28H31FN2O4S/c29-24-12-10-22(11-13-24)16-30(18-26-9-5-15-36-26)27(32)19-31(17-25-8-4-14-35-25)28(33)21-34-20-23-6-2-1-3-7-23/h1-3,5-7,9-13,15,25H,4,8,14,16-21H2
InChi Info:
AuxInfo=1/0/N:1,2,6,16,34,3,5,15,33,25,29,26,28,17,35,23,13,31,19,7,9,24,4,27,14,32,20,10,30,22,12,21,11,8,18,36/E:(2,3)(6,7)(10,11)(12,13)/rA:36cCCCCCCCOCCONCCCCCOCCONCCCCCCCFCCCCCS/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s10;s12;s13;s14;s15;s16;s14s17;s12;s19;d20;s20;s22;s23;s24;d25;s26;d27;d24s28;s27;s22;s31;d32;s33;d34;s32s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H31FN2O4S |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.4663 |
Area: | 767.348 |
Solvation: | -8.71741 |
Coulombic: | -54.3595 |
Bond Count [?]
All: | 39 |
Single: | 29 |
Double: | 10 |
Rotors: | 14 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 510.621 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 3.35 |
LogP (Chemaxon): | 3.47 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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