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Chemical ID: 6041840
Chemical ID:
6041840
Name [?]:
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-(4-oxo-8-tert-butyl-2-oxa-5-azabicyclo[4.4.0]deca-7,9,11-trien-5-yl)-acetamide
SMILES [?]:
CC(C)(C)c1ccc2c(c1)N(C(=O)CO2)CC(=O)N(C)CCc3ccc(c(c3)OC)OC
InChi [?]:
InChI=1/C25H32N2O5/c1-25(2,3)18-8-10-20-19(14-18)27(24(29)16-32-20)15-23(28)26(4)12-11-17-7-9-21(30-5)22(13-17)31-6/h7-10,13-14H,11-12,15-16H2,1-6H3
InChi Info:
AuxInfo=1/0/N:1,3,4,20,32,30,24,6,25,7,22,21,28,10,16,14,23,5,9,8,26,27,17,12,2,19,11,18,13,31,29,15/E:(1,2,3)/rA:32nCCCCCCCCCCNCOCOCCONCCCCCCCCCOCOC/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s9;s11;d12;s12;s8s14;s11;s16;d17;s17;s19;s19;s21;s22;s23;d24;s25;d26;d23s27;s27;s29;s26;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H32N2O5 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.41179 |
Area: | 689.642 |
Solvation: | -7.82927 |
Coulombic: | -55.5243 |
Bond Count [?]
All: | 34 |
Single: | 26 |
Double: | 8 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 440.532 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 3.36 |
LogP (Chemaxon): | 2.92 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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