2-methyl-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-2-(1H-pyrrol-1-yl)propanamide

• ChemBase编号: 415767
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: n1(C(C(=O)NCc2c(Oc3c(C)cccc3)nccc2)(C)C)cccc1
• Canonical SMILES: O=C(C(n1cccc1)(C)C)NCc1cccnc1Oc1ccccc1C
• InChI: InChI=1S/C21H23N3O2/c1-16-9-4-5-11-18(16)26-19-17(10-8-12-22-19)15-23-20(25)21(2,3)24-13-6-7-14-24/h4-14H,15H2,1-3H3,(H,23,25)
• InChIKey: SKTZNXWSDGAJMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-2-(1H-pyrrol-1-yl)propanamide
• IUPAC传统名: 2-methyl-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-2-(pyrrol-1-yl)propanamide
• 别名: 2-methyl-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-2-(1H-pyrrol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.013678
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.2879543
• LogD (pH = 7.4): 4.2880187
• Log P: 4.2880197
• 摩尔折射率: 101.7754 cm^3
• 极化性: 39.241974 Å^3
• 极化表面积: 56.15 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: 3
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.36
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6