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

• ChemBase编号: 759307
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)N(Cc1cc(O)ccc1)C)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)N(Cc1cccc(c1)O)C
• InChI: InChI=1S/C20H23N3O4/c1-3-27-10-9-23-18-8-7-15(12-17(18)21-20(23)26)19(25)22(2)13-14-5-4-6-16(24)11-14/h4-8,11-12,24H,3,9-10,13H2,1-2H3,(H,21,26)
• InChIKey: NIHKRKCUHXUDTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.414476
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2190888
• LogD (pH = 7.4): 2.2149858
• Log P: 2.2191415
• 摩尔折射率: 104.3681 cm^3
• 极化性: 38.548943 Å^3
• 极化表面积: 82.11 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: 2
• Log P: 1.0
• LOG S: -2.35
• 极化表面积: 87.56 Å^2
• 可自由旋转的化学键: 7