1-(2-ethoxyethyl)-N-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 687515
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NCC1(CCN(CC1)C)O)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)NCC1(O)CCN(CC1)C
• InChI: InChI=1S/C19H28N4O4/c1-3-27-11-10-23-16-5-4-14(12-15(16)21-18(23)25)17(24)20-13-19(26)6-8-22(2)9-7-19/h4-5,12,26H,3,6-11,13H2,1-2H3,(H,20,24)(H,21,25)
• InChIKey: XJYGGOXCLFLKQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.726302
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.0583107
• LogD (pH = 7.4): -1.3109894
• Log P: -0.16496962
• 摩尔折射率: 104.5109 cm^3
• 极化性: 39.00201 Å^3
• 极化表面积: 94.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.06
• LOG S: -3.2
• 极化表面积: 99.59 Å^2
• 可自由旋转的化学键: 7