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Chemical ID: 6023061
Chemical ID:
6023061
Name [?]:
N-(benzo[1,3]dioxol-5-ylmethyl)-2-[2-methoxyethyl-[2-(4-methoxyphenyl)acetyl]-amino]-N-(2-thienylmethyl)acetamide
SMILES [?]:
COCCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc3cccs3)C(=O)Cc4ccc(cc4)OC
InChi [?]:
InChI=1/C27H30N2O6S/c1-32-12-11-28(26(30)15-20-5-8-22(33-2)9-6-20)18-27(31)29(17-23-4-3-13-36-23)16-21-7-10-24-25(14-21)35-19-34-24/h3-10,13-14H,11-12,15-19H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,36,23,22,30,34,12,31,33,13,4,3,24,16,28,10,20,6,18,29,11,32,21,14,15,26,7,5,9,27,8,2,35,19,17,25/E:(5,6)(8,9)/rA:36nCOCCNCCONCCCCCCCOCOCCCCCSCOCCCCCCCOC/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;s10;s11;d12;s13;d14;d11s15;s15;s17;s14s18;s9;s20;d21;s22;d23;s21s24;s5;d26;s26;s28;s29;d30;s31;d32;d29s33;s32;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H30N2O6S |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.7199 |
Area: | 753.082 |
Solvation: | -8.10712 |
Coulombic: | -64.8909 |
Bond Count [?]
All: | 39 |
Single: | 29 |
Double: | 10 |
Rotors: | 14 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 510.603 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 8 |
XLogP: | 2.66 |
LogP (Chemaxon): | 2.71 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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