N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-2-(pyrrolidin-1-yl)propanamide

• ChemBase编号: 644395
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(c(CNC(=O)C(N2CCCC2)C)cccn1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNC(=O)C(N1CCCC1)C
• InChI: InChI=1S/C20H25N3O3/c1-15(23-12-5-6-13-23)19(24)22-14-16-8-7-11-21-20(16)26-18-10-4-3-9-17(18)25-2/h3-4,7-11,15H,5-6,12-14H2,1-2H3,(H,22,24)
• InChIKey: MPKQAOKARKDVFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-2-(pyrrolidin-1-yl)propanamide
• IUPAC传统名: N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-2-(pyrrolidin-1-yl)propanamide
• 别名: N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-2-pyrrolidin-1-ylpropanamide

理论计算性质

JChem

• Acid pKa: 14.773419
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.12709591
• LogD (pH = 7.4): 1.8781823
• Log P: 2.5033221
• 摩尔折射率: 100.2997 cm^3
• 极化性: 39.01371 Å^3
• 极化表面积: 63.69 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: 5
• 质子供体: 1
• Log P: 0.89
• LOG S: -2.55
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 7