1-(methoxymethyl)-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}cyclobutane-1-carboxamide

• ChemBase编号: 404501
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: c1(c(CNC(=O)C2(COC)CCC2)cccn1)Oc1c(C)cccc1
• Canonical SMILES: COCC1(CCC1)C(=O)NCc1cccnc1Oc1ccccc1C
• InChI: InChI=1S/C20H24N2O3/c1-15-7-3-4-9-17(15)25-18-16(8-5-12-21-18)13-22-19(23)20(14-24-2)10-6-11-20/h3-5,7-9,12H,6,10-11,13-14H2,1-2H3,(H,22,23)
• InChIKey: CJWRVGHXJOTAMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(methoxymethyl)-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}cyclobutane-1-carboxamide
• IUPAC传统名: 1-(methoxymethyl)-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}cyclobutane-1-carboxamide
• 别名: 1-(methoxymethyl)-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.04372
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4510238
• LogD (pH = 7.4): 3.4510882
• Log P: 3.4510891
• 摩尔折射率: 96.4409 cm^3
• 极化性: 37.42539 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: 1.95
• LOG S: -3.35
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 7