N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-2-(1-methyl-1H-pyrrol-2-yl)-2-oxoacetamide

• ChemBase编号: 580278
• 分子式: C17H18N4O3
• 平均质量: 326.34982
• 单一同位素质量: 326.13789046
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNC(=O)C(=O)c1n(ccc1)C)C
• Canonical SMILES: O=C(C(=O)c1cccn1C)NCc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C17H18N4O3/c1-19-8-4-5-13(19)15(22)16(23)18-10-11-6-7-12-14(9-11)21(3)17(24)20(12)2/h4-9H,10H2,1-3H3,(H,18,23)
• InChIKey: TXMMBGBPOUPJQD-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-(1-methyl-1H-pyrrol-2-yl)-2-oxoacetamide
• IUPAC传统名: N-[(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)methyl]-2-(1-methylpyrrol-2-yl)-2-oxoacetamide
• 别名: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]-2-(1-methyl-1H-pyrrol-2-yl)-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 12.188013
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1174176
• LogD (pH = 7.4): 1.1174114
• Log P: 1.1174177
• 摩尔折射率: 89.2888 cm^3
• 极化性: 33.320892 Å^3
• 极化表面积: 74.65 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: 3
• 质子供体: 1
• Log P: 0.28
• LOG S: -3.13
• 极化表面积: 78.03 Å^2
• 可自由旋转的化学键: 4