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

• ChemBase编号: 596762
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NCC1(CO)CCCC1)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)NCC1(CO)CCCC1
• InChI: InChI=1S/C19H27N3O4/c1-2-26-10-9-22-16-6-5-14(11-15(16)21-18(22)25)17(24)20-12-19(13-23)7-3-4-8-19/h5-6,11,23H,2-4,7-10,12-13H2,1H3,(H,20,24)(H,21,25)
• InChIKey: DBBLGCXSTQEIMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.736049
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.3415016
• LogD (pH = 7.4): 1.3414999
• Log P: 1.3415018
• 摩尔折射率: 100.1947 cm^3
• 极化性: 37.472565 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: 1.25
• LOG S: -3.3
• 极化表面积: 96.35 Å^2
• 可自由旋转的化学键: 8