N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}quinoline-6-carboxamide

• ChemBase编号: 313568
• 分子式: C23H19N3O3
• 平均质量: 385.41526
• 单一同位素质量: 385.14264148
• SMILES: c1(c(CNC(=O)c2cc3c(nccc3)cc2)cccn1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNC(=O)c1ccc2c(c1)cccn2
• InChI: InChI=1S/C23H19N3O3/c1-28-20-8-2-3-9-21(20)29-23-18(7-5-13-25-23)15-26-22(27)17-10-11-19-16(14-17)6-4-12-24-19/h2-14H,15H2,1H3,(H,26,27)
• InChIKey: JIXCYAOAFBNAFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}quinoline-6-carboxamide
• IUPAC传统名: N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}quinoline-6-carboxamide
• 别名: N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}quinoline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.921797
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6355913
• LogD (pH = 7.4): 3.6489182
• Log P: 3.649091
• 摩尔折射率: 109.4276 cm^3
• 极化性: 43.167168 Å^3
• 极化表面积: 73.34 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: 1
• Log P: 1.74
• LOG S: -3.5
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 6