1-[(1-ethylpyrrolidin-2-yl)methyl]-2-oxo-3-(1,3-thiazol-4-ylmethyl)-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase编号: 830024
• 分子式: C19H22N4O3S
• 平均质量: 386.46798
• 单一同位素质量: 386.14126158
• SMILES: n1(c(=O)n(c2c1ccc(c2)C(=O)O)Cc1ncsc1)CC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1Cn1c(=O)n(c2c1ccc(c2)C(=O)O)Cc1cscn1
• InChI: InChI=1S/C19H22N4O3S/c1-2-21-7-3-4-15(21)10-23-16-6-5-13(18(24)25)8-17(16)22(19(23)26)9-14-11-27-12-20-14/h5-6,8,11-12,15H,2-4,7,9-10H2,1H3,(H,24,25)
• InChIKey: OKWYFHUKENDJHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-oxo-3-(1,3-thiazol-4-ylmethyl)-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC传统名: 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-oxo-3-(1,3-thiazol-4-ylmethyl)-1,3-benzodiazole-5-carboxylic acid
• 别名: 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-oxo-3-(1,3-thiazol-4-ylmethyl)-2,3-dihydro-1H-benzimidazole-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8793926
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5313076
• LogD (pH = 7.4): -0.56007284
• Log P: -0.52669567
• 摩尔折射率: 102.7605 cm^3
• 极化性: 39.03503 Å^3
• 极化表面积: 76.98 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: 5
• 质子供体: 1
• Log P: 0.53
• LOG S: -2.47
• 极化表面积: 80.36 Å^2
• 可自由旋转的化学键: 6