N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}cyclobutanecarboxamide

• ChemBase编号: 342629
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: c1(Oc2c(cccc2C)C)c(CNC(=O)C2CCC2)cccn1
• Canonical SMILES: O=C(C1CCC1)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C19H22N2O2/c1-13-6-3-7-14(2)17(13)23-19-16(10-5-11-20-19)12-21-18(22)15-8-4-9-15/h3,5-7,10-11,15H,4,8-9,12H2,1-2H3,(H,21,22)
• InChIKey: UJQBOSJLXUBMJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}cyclobutanecarboxamide
• IUPAC传统名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}cyclobutanecarboxamide
• 别名: N-{[2-(2,6-dimethylphenoxy)-3-pyridinyl]methyl}cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.191954
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.046076
• LogD (pH = 7.4): 4.04614
• Log P: 4.0461407
• 摩尔折射率: 90.4552 cm^3
• 极化性: 34.816704 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.46
• LOG S: -4.37
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5