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

• ChemBase编号: 370707
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c1(c(CNC(=O)C2CNCC2)cccn1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNC(=O)C1CNCC1
• InChI: InChI=1S/C18H21N3O3/c1-23-15-6-2-3-7-16(15)24-18-14(5-4-9-20-18)12-21-17(22)13-8-10-19-11-13/h2-7,9,13,19H,8,10-12H2,1H3,(H,21,22)
• InChIKey: NXJVVMHLQWLUOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.87283
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7824085
• LogD (pH = 7.4): -1.4130934
• Log P: 1.4521786
• 摩尔折射率: 90.5124 cm^3
• 极化性: 35.332706 Å^3
• 极化表面积: 72.48 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: 5
• 质子供体: 2
• Log P: -0.56
• LOG S: -2.42
• 极化表面积: 72.48 Å^2
• 可自由旋转的化学键: 6