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编号: 326917
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 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传统名: N-[(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)methyl]-2-isopropyl-1,3-benzoxazole-5-carboxamide
• 别名: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]-2-isopropyl-1,3-benzoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.457544
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.747403
• LogD (pH = 7.4): 2.747404
• Log P: 2.747404
• 摩尔折射率: 105.1215 cm^3
• 极化性: 40.651093 Å^3
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.17
• LOG S: -6.35
• 极化表面积: 82.06 Å^2
• 可自由旋转的化学键: 3