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Chemical ID: 6016322
Chemical ID:
6016322
Name [?]:
N-[(benzo[1,3]dioxol-5-ylmethyl-(2-furylmethyl)carbamoyl)methyl]-N-(2-morpholinoethyl)benzamide
SMILES [?]:
c1ccc(cc1)C(=O)N(CCN2CCOCC2)CC(=O)N(Cc3ccc4c(c3)OCO4)Cc5ccco5
InChi [?]:
InChI=1/C28H31N3O6/c32-27(20-30(11-10-29-12-15-34-16-13-29)28(33)23-5-2-1-3-6-23)31(19-24-7-4-14-35-24)18-22-8-9-25-26(17-22)37-21-36-25/h1-9,14,17H,10-13,15-16,18-21H2
InChi Info:
AuxInfo=1/0/N:1,2,6,35,3,5,34,24,25,11,10,13,17,36,14,16,28,22,32,18,30,23,4,33,26,27,19,7,12,9,21,20,8,15,37,31,29/E:(2,3)(5,6)(12,13)(15,16)/rA:37nCCCCCCCONCCNCCOCCCCONCCCCCCCOCOCCCCCO/rB:s1;d2;s3;d4;d1s5;s4;d7;s7;s9;s10;s11;s12;s13;s14;s15;s12s16;s9;s18;d19;s19;s21;s22;s23;d24;s25;d26;d23s27;s27;s29;s26s30;s21;s32;d33;s34;d35;s33s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H31N3O6 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.1639 |
Area: | 731.562 |
Solvation: | -8.12512 |
Coulombic: | -70.2589 |
Bond Count [?]
All: | 41 |
Single: | 31 |
Double: | 10 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 505.562 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 8 |
XLogP: | 2.21 |
LogP (Chemaxon): | 2.18 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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