N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-5-methylthiophene-2-carboxamide

• ChemBase编号: 515930
• 分子式: C19H18N2O3S
• 平均质量: 354.42282
• 单一同位素质量: 354.10381345
• SMILES: c1(sc(cc1)C)C(=O)NCc1c(Oc2c(OC)cccc2)nccc1
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNC(=O)c1ccc(s1)C
• InChI: InChI=1S/C19H18N2O3S/c1-13-9-10-17(25-13)18(22)21-12-14-6-5-11-20-19(14)24-16-8-4-3-7-15(16)23-2/h3-11H,12H2,1-2H3,(H,21,22)
• InChIKey: GIGGALFDGIAXRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-5-methylthiophene-2-carboxamide
• IUPAC传统名: N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-5-methylthiophene-2-carboxamide
• 别名: N-{[2-(2-methoxyphenoxy)-3-pyridinyl]methyl}-5-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.411918
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.050122
• LogD (pH = 7.4): 4.0501776
• Log P: 4.0501785
• 摩尔折射率: 97.4525 cm^3
• 极化性: 36.984337 Å^3
• 极化表面积: 60.45 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: 3.34
• LOG S: -5.42
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 5