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Chemical ID: 6042294
Chemical ID:
6042294
Name [?]:
4-[(9-oxo-3-tert-butyl-7-oxa-10-azabicyclo[4.4.0]deca-2,4,11-trien-10-yl)methyl]-N-sec-butyl-benzamide
SMILES [?]:
CCC(C)NC(=O)c1ccc(cc1)CN2c3cc(ccc3OCC2=O)C(C)(C)C
InChi [?]:
InChI=1/C24H30N2O3/c1-6-16(2)25-23(28)18-9-7-17(8-10-18)14-26-20-13-19(24(3,4)5)11-12-21(20)29-15-22(26)27/h7-13,16H,6,14-15H2,1-5H3,(H,25,28)
InChi Info:
AuxInfo=1/1/N:1,4,27,28,29,2,10,12,9,13,19,20,17,14,23,3,11,8,18,16,21,24,6,26,5,15,25,7,22/E:(3,4,5)(7,8)(9,10)/rA:29cCCCCNCOCCCCCCCNCCCCCCOCCOCCCC/rB:s1;s2;s3;s3;s5;d6;s6;s8;d9;s10;d11;d8s12;s11;s14;s15;s16;d17;s18;d19;d16s20;s21;s22;s15s23;d24;s18;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H30N2O3 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.1592 |
Area: | 624.139 |
Solvation: | -3.44429 |
Coulombic: | -49.4046 |
Bond Count [?]
All: | 31 |
Single: | 23 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 394.507 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.97 |
LogP (Chemaxon): | 4.12 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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