N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-2-(propan-2-yl)-1,3-benzoxazole-5-carboxamide

• ChemBase ID: 326917
• Molecular Formular: C21H22N4O3
• Molecular Mass: 378.42438
• Monoisotopic Mass: 378.16919058
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNC(=O)c1cc2nc(oc2cc1)C(C)C)C
• Canonical SMILES: O=C(c1ccc2c(c1)nc(o2)C(C)C)NCc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C21H22N4O3/c1-12(2)20-23-15-10-14(6-8-18(15)28-20)19(26)22-11-13-5-7-16-17(9-13)25(4)21(27)24(16)3/h5-10,12H,11H2,1-4H3,(H,22,26)
• InChIKey: CKVKVRHWQWJVRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-2-(propan-2-yl)-1,3-benzoxazole-5-carboxamide
• IUPAC Traditional name: N-[(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)methyl]-2-isopropyl-1,3-benzoxazole-5-carboxamide
• Synonyms: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]-2-isopropyl-1,3-benzoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.457544
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.747403
• LogD (pH = 7.4): 2.747404
• Log P: 2.747404
• Molar Refractivity: 105.1215 cm^3
• Polarizability: 40.651093 Å^3
• Polar Surface Area: 78.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.17
• LOG S: -6.35
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 3