Chemical ID: 6009750

CCN(CC(=O)Nc1cc(on1)C)C(=O)c2ccc(cc2)c3ccccc3
Chemical ID:
6009750
Name [?]:
N-ethyl-N-[(5-methylisoxazol-3-yl)carbamoylmethyl]-4-phenyl-benzamide
SMILES [?]:
CCN(CC(=O)Nc1cc(on1)C)C(=O)c2ccc(cc2)c3ccccc3
InChi [?]:
InChI=1/C21H21N3O3/c1-3-24(14-20(25)22-19-13-15(2)27-23-19)21(26)18-11-9-17(10-12-18)16-7-5-4-6-8-16/h4-13H,3,14H2,1-2H3,(H,22,23,25)
InChi Info:
AuxInfo=1/1/N:1,13,2,25,24,26,23,27,18,20,17,21,9,4,10,22,19,16,8,5,14,7,12,3,6,15,11/E:(5,6)(7,8)(9,10)(11,12)/rA:27nCCNCCONCCCONCCOCCCCCCCCCCCC/rB:s1;s2;s3;s4;d5;s5;s7;s8;d9;s10;d8s11;s10;s3;d14;s14;s16;d17;s18;d19;d16s20;s19;s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H21N3O3
All Atoms:27
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:10.4993
Area:585.697
Solvation:-4.14312
Coulombic:-43.3308
Bond Count [?]
All:29
Single:19
Double:10
Rotors:8
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:363.41
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:3.95
LogP (Chemaxon):3.52

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue