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

• ChemBase编号: 733819
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNC(=O)c1noc(c1)C(C)C)C
• Canonical SMILES: O=C(c1noc(c1)C(C)C)NCc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C17H20N4O3/c1-10(2)15-8-12(19-24-15)16(22)18-9-11-5-6-13-14(7-11)21(4)17(23)20(13)3/h5-8,10H,9H2,1-4H3,(H,18,22)
• InChIKey: LELUZBRQBAJLJR-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]-5-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)methyl]-5-isopropyl-1,2-oxazole-3-carboxamide
• 别名: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]-5-isopropylisoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.359903
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8716499
• LogD (pH = 7.4): 1.8716457
• Log P: 1.8716499
• 摩尔折射率: 90.0296 cm^3
• 极化性: 33.19728 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: 2.13
• LOG S: -3.41
• 极化表面积: 82.06 Å^2
• 可自由旋转的化学键: 4