1-[(4-fluorophenyl)methyl]-3-(2-methoxyethyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase编号: 758825
• 分子式: C18H17FN2O4
• 平均质量: 344.3369832
• 单一同位素质量: 344.11723525
• SMILES: c1(=O)n(c2c(n1CCOC)cc(C(=O)O)cc2)Cc1ccc(F)cc1
• Canonical SMILES: COCCn1c(=O)n(c2c1cc(cc2)C(=O)O)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H17FN2O4/c1-25-9-8-20-16-10-13(17(22)23)4-7-15(16)21(18(20)24)11-12-2-5-14(19)6-3-12/h2-7,10H,8-9,11H2,1H3,(H,22,23)
• InChIKey: LOMCXAMVOBNBQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-3-(2-methoxyethyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-3-(2-methoxyethyl)-2-oxo-1,3-benzodiazole-5-carboxylic acid
• 别名: 1-(4-fluorobenzyl)-3-(2-methoxyethyl)-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9717116
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1765312
• LogD (pH = 7.4): -0.46187955
• Log P: 2.7131906
• 摩尔折射率: 89.3553 cm^3
• 极化性: 33.476 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: 3.35
• LOG S: -4.57
• 极化表面积: 73.46 Å^2
• 可自由旋转的化学键: 6