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

• ChemBase编号: 732385
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NCc1ccc(cc1)O)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)NCc1ccc(cc1)O
• InChI: InChI=1S/C19H21N3O4/c1-2-26-10-9-22-17-8-5-14(11-16(17)21-19(22)25)18(24)20-12-13-3-6-15(23)7-4-13/h3-8,11,23H,2,9-10,12H2,1H3,(H,20,24)(H,21,25)
• InChIKey: CUNVBXHRCXCTSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.488827
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.9954209
• LogD (pH = 7.4): 1.9919608
• Log P: 1.9954654
• 摩尔折射率: 99.4714 cm^3
• 极化性: 36.71352 Å^3
• 极化表面积: 90.9 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: 4
• 质子供体: 3
• Log P: 1.74
• LOG S: -2.65
• 极化表面积: 96.35 Å^2
• 可自由旋转的化学键: 7