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Chemical ID: 5909765
Chemical ID:
5909765
Name [?]:
N-allyl-N-[[benzo[1,3]dioxol-5-ylmethyl-[(5-methyl-2-furyl)methyl]carbamoyl]methyl]-4-methyl-benzamide
SMILES [?]:
Cc1ccc(cc1)C(=O)N(CC=C)CC(=O)N(Cc2ccc3c(c2)OCO3)Cc4ccc(o4)C
InChi [?]:
InChI=1/C27H28N2O5/c1-4-13-28(27(31)22-9-5-19(2)6-10-22)17-26(30)29(16-23-11-7-20(3)34-23)15-21-8-12-24-25(14-21)33-18-32-24/h4-12,14H,1,13,15-18H2,2-3H3
InChi Info:
AuxInfo=1/0/N:13,1,34,12,3,7,31,20,4,6,30,21,11,24,18,28,14,26,2,32,19,5,29,22,23,15,8,10,17,16,9,27,25,33/E:(5,6)(9,10)/rA:34nCCCCCCCCONCCCCCONCCCCCCCOCOCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;s11;d12;s10;s14;d15;s15;s17;s18;s19;d20;s21;d22;d19s23;s23;s25;s22s26;s17;s28;d29;s30;d31;s29s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H28N2O5 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.945 |
Area: | 660.727 |
Solvation: | -5.57323 |
Coulombic: | -59.3446 |
Bond Count [?]
All: | 37 |
Single: | 26 |
Double: | 11 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 460.522 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 4.05 |
LogP (Chemaxon): | 3.77 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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