2-methoxy-N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-2-methylpropanamide

• ChemBase编号: 501501
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: c1(c(CNC(=O)C(OC)(C)C)cccn1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNC(=O)C(OC)(C)C
• InChI: InChI=1S/C18H22N2O4/c1-18(2,23-4)17(21)20-12-13-8-7-11-19-16(13)24-15-10-6-5-9-14(15)22-3/h5-11H,12H2,1-4H3,(H,20,21)
• InChIKey: GQFWOTIRBFWMND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.280464
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4646137
• LogD (pH = 7.4): 2.4646692
• Log P: 2.4646704
• 摩尔折射率: 90.4964 cm^3
• 极化性: 35.233006 Å^3
• 极化表面积: 69.68 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: 0.17
• LOG S: -3.06
• 极化表面积: 69.68 Å^2
• 可自由旋转的化学键: 7