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Chemical ID: 6009750
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
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Experimental Annotations
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Descriptor Annotations
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