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Chemical ID: 3947230
Chemical ID:
3947230
Name [?]:
10-[(2,4-dichlorophenyl)methyl]-8,8-dimethyl-9-oxo-N-tert-butyl-7-oxa-10-azabicyclo[4.4.0]deca-2,4,11-triene-3-carboxamide
SMILES [?]:
CC1(C(=O)N(c2cc(ccc2O1)C(=O)NC(C)(C)C)Cc3ccc(cc3Cl)Cl)C
InChi [?]:
InChI=1/C22H24Cl2N2O3/c1-21(2,3)25-19(27)13-7-9-18-17(10-13)26(20(28)22(4,5)29-18)12-14-6-8-15(23)11-16(14)24/h6-11H,12H2,1-5H3,(H,25,27)
InChi Info:
AuxInfo=1/1/N:17,18,19,1,29,22,9,23,10,7,25,20,8,21,24,26,6,11,13,3,16,2,28,27,15,5,14,4,12/E:(1,2,3)(4,5)/rA:29nCCCONCCCCCCOCONCCCCCCCCCCCClClC/rB:s1;s2;d3;s3;s5;s6;d7;s8;d9;d6s10;s2s11;s8;d13;s13;s15;s16;s16;s16;s5;s20;s21;d22;s23;d24;d21s25;s26;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H24Cl2N2O3 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.2706 |
Area: | 618.654 |
Solvation: | -3.1958 |
Coulombic: | -49.0853 |
Bond Count [?]
All: | 31 |
Single: | 23 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 435.343 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 5.09 |
LogP (Chemaxon): | 3.88 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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