1-(2-ethoxyethyl)-N-{[4-(hydroxymethyl)phenyl]methyl}-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 690735
• 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)NCc1ccc(cc1)CO)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)NCc1ccc(cc1)CO
• InChI: InChI=1S/C20H23N3O4/c1-2-27-10-9-23-18-8-7-16(11-17(18)22-20(23)26)19(25)21-12-14-3-5-15(13-24)6-4-14/h3-8,11,24H,2,9-10,12-13H2,1H3,(H,21,25)(H,22,26)
• InChIKey: PZDBYDLOTOWOSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.735268
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.5316808
• LogD (pH = 7.4): 1.531679
• Log P: 1.531681
• 摩尔折射率: 104.3064 cm^3
• 极化性: 38.558395 Å^3
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.29
• LOG S: -2.96
• 极化表面积: 96.35 Å^2
• 可自由旋转的化学键: 8