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Chemical ID: 5915066
Chemical ID:
5915066
Name [?]:
3-chloro-N-[[2-(3,4-dimethoxyphenyl)ethyl-(2-thienylmethyl)carbamoyl]methyl]-2,2-dimethyl-N-(tetrahydrofuran-2-ylmethyl)propanamide
SMILES [?]:
CC(C)(CCl)C(=O)N(CC1CCCO1)CC(=O)N(CCc2ccc(c(c2)OC)OC)Cc3cccs3
InChi [?]:
InChI=1/C27H37ClN2O5S/c1-27(2,19-28)26(32)30(16-21-7-5-13-35-21)18-25(31)29(17-22-8-6-14-36-22)12-11-20-9-10-23(33-3)24(15-20)34-4/h6,8-10,14-15,21H,5,7,11-13,16-19H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,3,30,28,12,34,11,33,22,23,20,19,13,35,26,9,31,15,4,21,10,32,24,25,16,6,2,5,18,8,17,7,29,27,14,36/E:(1,2)/rA:36cCCCCClCONCCCCCOCCONCCCCCCCCOCOCCCCCCS/rB:s1;s2;s2;s4;s2;d6;s6;s8;s9;s10;s11;s12;s10s13;s8;s15;d16;s16;s18;s19;s20;s21;d22;s23;d24;d21s25;s25;s27;s24;s29;s18;s31;d32;s33;d34;s32s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H37ClN2O5S |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.8427 |
Area: | 741.06 |
Solvation: | -7.68381 |
Coulombic: | -56.518 |
Bond Count [?]
All: | 38 |
Single: | 31 |
Double: | 7 |
Rotors: | 15 |
Chiral: | 0 |
Rigid Segments: | 12 |
Chemical Properties
Molecular Weight: | 537.112 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 2.81 |
LogP (Chemaxon): | 3.58 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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