1-cyclohexyl-3-[2-(morpholin-4-yl)ethyl]-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase编号: 341160
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: c1(=O)n(c2c(n1C1CCCCC1)ccc(c2)C(=O)O)CCN1CCOCC1
• Canonical SMILES: OC(=O)c1ccc2c(c1)n(CCN1CCOCC1)c(=O)n2C1CCCCC1
• InChI: InChI=1S/C20H27N3O4/c24-19(25)15-6-7-17-18(14-15)22(9-8-21-10-12-27-13-11-21)20(26)23(17)16-4-2-1-3-5-16/h6-7,14,16H,1-5,8-13H2,(H,24,25)
• InChIKey: ACBYMNPKNRHSAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-3-[2-(morpholin-4-yl)ethyl]-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC传统名: 1-cyclohexyl-3-[2-(morpholin-4-yl)ethyl]-2-oxo-1,3-benzodiazole-5-carboxylic acid
• 别名: 1-cyclohexyl-3-(2-morpholin-4-ylethyl)-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7920609
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5284943
• LogD (pH = 7.4): -0.66266906
• Log P: 0.61838424
• 摩尔折射率: 101.5906 cm^3
• 极化性: 38.974358 Å^3
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.3
• LOG S: -3.03
• 极化表面积: 76.7 Å^2
• 可自由旋转的化学键: 5