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Chemical ID: 5973286
Chemical ID:
5973286
Name [?]:
4-[(4-oxo-2-oxa-5-azabicyclo[4.4.0]deca-7,9,11-trien-5-yl)methyl]-N-(3-pyridylmethyl)benzamide
SMILES [?]:
c1ccc2c(c1)N(C(=O)CO2)Cc3ccc(cc3)C(=O)NCc4cccnc4
InChi [?]:
InChI=1/C22H19N3O3/c26-21-15-28-20-6-2-1-5-19(20)25(21)14-16-7-9-18(10-8-16)22(27)24-13-17-4-3-11-23-12-17/h1-12H,13-15H2,(H,24,27)
InChi Info:
AuxInfo=1/1/N:1,2,25,24,6,3,14,18,15,17,26,28,22,12,10,13,23,16,5,4,8,19,27,21,7,9,20,11/E:(7,8)(9,10)/rA:28nCCCCCCNCOCOCCCCCCCCONCCCCCNC/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s8;s4s10;s7;s12;s13;d14;s15;d16;d13s17;s16;d19;s19;s21;s22;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H19N3O3 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.4298 |
Area: | 593.607 |
Solvation: | -4.41034 |
Coulombic: | -52.7626 |
Bond Count [?]
All: | 31 |
Single: | 20 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 373.405 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.37 |
LogP (Chemaxon): | 1.74 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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