5-{[(2-fluorophenyl)methyl](2-methoxyethyl)carbamoyl}thiophene-2-carboxylic acid

• ChemBase编号: 417042
• 分子式: C16H16FNO4S
• 平均质量: 337.3659432
• 单一同位素质量: 337.07840722
• SMILES: c1(sc(cc1)C(=O)O)C(=O)N(Cc1c(F)cccc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1ccc(s1)C(=O)O)Cc1ccccc1F
• InChI: InChI=1S/C16H16FNO4S/c1-22-9-8-18(10-11-4-2-3-5-12(11)17)15(19)13-6-7-14(23-13)16(20)21/h2-7H,8-10H2,1H3,(H,20,21)
• InChIKey: DVZHLCNCESBUMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(2-fluorophenyl)methyl](2-methoxyethyl)carbamoyl}thiophene-2-carboxylic acid
• IUPAC传统名: 5-{[(2-fluorophenyl)methyl](2-methoxyethyl)carbamoyl}thiophene-2-carboxylic acid
• 别名: 5-{[(2-fluorobenzyl)(2-methoxyethyl)amino]carbonyl}thiophene-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2928905
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.60474133
• LogD (pH = 7.4): -0.6332554
• Log P: 2.7943416
• 摩尔折射率: 84.7325 cm^3
• 极化性: 31.63692 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.56
• LOG S: -3.85
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 7