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

• ChemBase编号: 409561
• 分子式: C16H15ClN2O4S
• 平均质量: 366.8193
• 单一同位素质量: 366.04410565
• SMILES: n1(c(=O)n(c2c1cc(C(=O)O)cc2)CCOC)Cc1sc(cc1)Cl
• Canonical SMILES: COCCn1c(=O)n(c2c1ccc(c2)C(=O)O)Cc1ccc(s1)Cl
• InChI: InChI=1S/C16H15ClN2O4S/c1-23-7-6-18-12-4-2-10(15(20)21)8-13(12)19(16(18)22)9-11-3-5-14(17)24-11/h2-5,8H,6-7,9H2,1H3,(H,20,21)
• InChIKey: LMTFPZFDNYHQRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.973572
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.71854
• LogD (pH = 7.4): 0.079379015
• Log P: 3.2534106
• 摩尔折射率: 89.9935 cm^3
• 极化性: 34.457535 Å^3
• 极化表面积: 70.08 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: 3.6
• LOG S: -4.95
• 极化表面积: 73.46 Å^2
• 可自由旋转的化学键: 6