1-cyclohexyl-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase编号: 725952
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1(=O)n(c2c(n1C1CCCCC1)ccc(c2)C(=O)O)CC1CN(CC1)CC
• Canonical SMILES: CCN1CCC(C1)Cn1c(=O)n(c2c1cc(cc2)C(=O)O)C1CCCCC1
• InChI: InChI=1S/C21H29N3O3/c1-2-22-11-10-15(13-22)14-23-19-12-16(20(25)26)8-9-18(19)24(21(23)27)17-6-4-3-5-7-17/h8-9,12,15,17H,2-7,10-11,13-14H2,1H3,(H,25,26)
• InChIKey: GAVLTYITWUWKMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 2.23
• LOG S: -3.82
• 极化表面积: 67.47 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4

JChem

• LogD (pH = 5.5): 0.40292853
• LogD (pH = 7.4): 0.37465814
• Log P: 0.40764126
• 摩尔折射率: 104.8149 cm^3
• 极化性: 40.098354 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 3.8761275
• 质子受体: 4
• 质子供体: 1