5-[({2-methoxy-5H,6H,7H-cyclopenta[b]pyridin-3-yl}formamido)methyl]thiophene-2-carboxylic acid

• ChemBase编号: 687291
• 分子式: C16H16N2O4S
• 平均质量: 332.37424
• 单一同位素质量: 332.083078
• SMILES: c1(c(nc2c(c1)CCC2)OC)C(=O)NCc1sc(C(=O)O)cc1
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)NCc1ccc(s1)C(=O)O
• InChI: InChI=1S/C16H16N2O4S/c1-22-15-11(7-9-3-2-4-12(9)18-15)14(19)17-8-10-5-6-13(23-10)16(20)21/h5-7H,2-4,8H2,1H3,(H,17,19)(H,20,21)
• InChIKey: BMWODMNZPUNIPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[({2-methoxy-5H,6H,7H-cyclopenta[b]pyridin-3-yl}formamido)methyl]thiophene-2-carboxylic acid
• IUPAC传统名: 5-[({2-methoxy-5H,6H,7H-cyclopenta[b]pyridin-3-yl}formamido)methyl]thiophene-2-carboxylic acid
• 别名: 5-({[(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbonyl]amino}methyl)-2-thiophenecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4096286
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.4269327
• LogD (pH = 7.4): -0.8424678
• Log P: 2.2670488
• 摩尔折射率: 85.6531 cm^3
• 极化性: 31.974903 Å^3
• 极化表面积: 88.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.06
• LOG S: -4.24
• 极化表面积: 88.52 Å^2
• 可自由旋转的化学键: 5