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Chemical ID: 6016779
Chemical ID:
6016779
Name [?]:
N-[(benzo[1,3]dioxol-5-ylmethyl-(2-furylmethyl)carbamoyl)methyl]-2-chloro-N-isopropyl-propanamide
SMILES [?]:
CC(C)N(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc3ccco3)C(=O)C(C)Cl
InChi [?]:
InChI=1/C21H25ClN2O5/c1-14(2)24(21(26)15(3)22)12-20(25)23(11-17-5-4-8-27-17)10-16-6-7-18-19(9-16)29-13-28-18/h4-9,14-15H,10-13H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,28,22,21,11,12,23,15,9,19,5,17,2,27,10,20,13,14,6,25,29,8,4,7,26,24,18,16/E:(1,2)/rA:29cCCCNCCONCCCCCCCOCOCCCCCOCOCCCl/rB:s1;s2;s2;s4;s5;d6;s6;s8;s9;s10;d11;s12;d13;d10s14;s14;s16;s13s17;s8;s19;d20;s21;d22;s20s23;s4;d25;s25;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H25ClN2O5 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.91718 |
Area: | 621.606 |
Solvation: | -5.62297 |
Coulombic: | -56.5647 |
Bond Count [?]
All: | 31 |
Single: | 24 |
Double: | 7 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 420.886 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 2.45 |
LogP (Chemaxon): | 2.7 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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