1-(2-ethoxyethyl)-N-(2-hydroxyethyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 360598
• 分子式: C14H19N3O4
• 平均质量: 293.31836
• 单一同位素质量: 293.1375561
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NCCO)cc2)CCOCC
• Canonical SMILES: OCCNC(=O)c1ccc2c(c1)[nH]c(=O)n2CCOCC
• InChI: InChI=1S/C14H19N3O4/c1-2-21-8-6-17-12-4-3-10(13(19)15-5-7-18)9-11(12)16-14(17)20/h3-4,9,18H,2,5-8H2,1H3,(H,15,19)(H,16,20)
• InChIKey: LCSSZRGGOGSOQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.737027
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.11554463
• LogD (pH = 7.4): -0.11554636
• Log P: -0.11554446
• 摩尔折射率: 79.1702 cm^3
• 极化性: 29.032522 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: -0.1
• LOG S: -2.21
• 极化表面积: 96.35 Å^2
• 可自由旋转的化学键: 7