3-amino-N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}thiophene-2-carboxamide

• ChemBase编号: 636446
• 分子式: C18H17N3O3S
• 平均质量: 355.41088
• 单一同位素质量: 355.09906242
• SMILES: c1(C(=O)NCc2c(Oc3c(OC)cccc3)nccc2)c(ccs1)N
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNC(=O)c1sccc1N
• InChI: InChI=1S/C18H17N3O3S/c1-23-14-6-2-3-7-15(14)24-18-12(5-4-9-20-18)11-21-17(22)16-13(19)8-10-25-16/h2-10H,11,19H2,1H3,(H,21,22)
• InChIKey: RXMSHABMLAWUIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}thiophene-2-carboxamide
• IUPAC传统名: 3-amino-N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}thiophene-2-carboxamide
• 别名: 3-amino-N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.257989
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2253351
• LogD (pH = 7.4): 3.225391
• Log P: 3.2253916
• 摩尔折射率: 97.0966 cm^3
• 极化性: 36.356342 Å^3
• 极化表面积: 86.47 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: 2
• Log P: 1.43
• LOG S: -3.01
• 极化表面积: 86.47 Å^2
• 可自由旋转的化学键: 6