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

• ChemBase编号: 855704
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: n1(c(=O)n(c2c1ccc(c2)C(=O)O)CC#CC)CC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1Cn1c(=O)n(c2c1ccc(c2)C(=O)O)CC#CC
• InChI: InChI=1S/C19H23N3O3/c1-3-5-11-21-17-12-14(18(23)24)8-9-16(17)22(19(21)25)13-15-7-6-10-20(15)4-2/h8-9,12,15H,4,6-7,10-11,13H2,1-2H3,(H,23,24)
• InChIKey: ASXZXUHXLIAGJD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7865398
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.06967601
• LogD (pH = 7.4): 0.03926545
• Log P: 0.07330851
• 摩尔折射率: 96.5427 cm^3
• 极化性: 36.05304 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.61
• 极化表面积: 67.47 Å^2
• 可自由旋转的化学键: 6