N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-1-methylcyclopropane-1-carboxamide

• ChemBase编号: 587563
• 分子式: C18H20N2O3
• 平均质量: 312.363
• 单一同位素质量: 312.14739251
• SMILES: C1(C(=O)NCc2c(Oc3c(OC)cccc3)nccc2)(CC1)C
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNC(=O)C1(C)CC1
• InChI: InChI=1S/C18H20N2O3/c1-18(9-10-18)17(21)20-12-13-6-5-11-19-16(13)23-15-8-4-3-7-14(15)22-2/h3-8,11H,9-10,12H2,1-2H3,(H,20,21)
• InChIKey: GFWZSFXXBUWEBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-1-methylcyclopropane-1-carboxamide
• IUPAC传统名: N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-1-methylcyclopropane-1-carboxamide
• 别名: N-{[2-(2-methoxyphenoxy)-3-pyridinyl]methyl}-1-methylcyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.8103485
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9730155
• LogD (pH = 7.4): 2.9730716
• Log P: 2.9730723
• 摩尔折射率: 86.736 cm^3
• 极化性: 33.804707 Å^3
• 极化表面积: 60.45 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: 4
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.6
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 5