N-(1-acetylpiperidin-4-yl)-1-(2-ethoxyethyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 862538
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NC1CCN(C(=O)C)CC1)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)NC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C19H26N4O4/c1-3-27-11-10-23-17-5-4-14(12-16(17)21-19(23)26)18(25)20-15-6-8-22(9-7-15)13(2)24/h4-5,12,15H,3,6-11H2,1-2H3,(H,20,25)(H,21,26)
• InChIKey: KNAIWJQELLSREH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-acetylpiperidin-4-yl)-1-(2-ethoxyethyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-(1-acetylpiperidin-4-yl)-1-(2-ethoxyethyl)-2-oxo-3H-1,3-benzodiazole-5-carboxamide
• 别名: N-(1-acetylpiperidin-4-yl)-1-(2-ethoxyethyl)-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.739538
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.17174232
• LogD (pH = 7.4): -0.17174387
• Log P: -0.17174198
• 摩尔折射率: 102.6002 cm^3
• 极化性: 38.084084 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.39
• LOG S: -2.3
• 极化表面积: 96.43 Å^2
• 可自由旋转的化学键: 6