N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}cyclobutanecarboxamide

• ChemBase编号: 790337
• 分子式: C18H20N2O2
• 平均质量: 296.3636
• 单一同位素质量: 296.15247789
• SMILES: c1(c(CNC(=O)C2CCC2)cccn1)Oc1c(C)cccc1
• Canonical SMILES: O=C(C1CCC1)NCc1cccnc1Oc1ccccc1C
• InChI: InChI=1S/C18H20N2O2/c1-13-6-2-3-10-16(13)22-18-15(9-5-11-19-18)12-20-17(21)14-7-4-8-14/h2-3,5-6,9-11,14H,4,7-8,12H2,1H3,(H,20,21)
• InChIKey: RHYUPBHIUHYIEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.095862
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.532654
• LogD (pH = 7.4): 3.5327187
• Log P: 3.5327194
• 摩尔折射率: 85.414 cm^3
• 极化性: 33.050564 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: 2.96
• LOG S: -4.01
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5