N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-1-(methoxymethyl)cyclopropane-1-carboxamide

• ChemBase编号: 833141
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: C1(C(=O)NCc2c(Oc3c(cccc3C)C)nccc2)(CC1)COC
• Canonical SMILES: COCC1(CC1)C(=O)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C20H24N2O3/c1-14-6-4-7-15(2)17(14)25-18-16(8-5-11-21-18)12-22-19(23)20(9-10-20)13-24-3/h4-8,11H,9-10,12-13H2,1-3H3,(H,22,23)
• InChIKey: SJEUZVMCCPVFLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-1-(methoxymethyl)cyclopropane-1-carboxamide
• IUPAC传统名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-1-(methoxymethyl)cyclopropane-1-carboxamide
• 别名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-1-(methoxymethyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.0714245
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.519877
• LogD (pH = 7.4): 3.5199409
• Log P: 3.5199418
• 摩尔折射率: 96.8811 cm^3
• 极化性: 37.3494 Å^3
• 极化表面积: 60.45 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: 4
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.25
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 7