N-[(2-phenoxypyridin-3-yl)methyl]cyclobutanecarboxamide

• ChemBase编号: 430827
• 分子式: C17H18N2O2
• 平均质量: 282.33702
• 单一同位素质量: 282.13682783
• SMILES: c1(c(CNC(=O)C2CCC2)cccn1)Oc1ccccc1
• Canonical SMILES: O=C(C1CCC1)NCc1cccnc1Oc1ccccc1
• InChI: InChI=1S/C17H18N2O2/c20-16(13-6-4-7-13)19-12-14-8-5-11-18-17(14)21-15-9-2-1-3-10-15/h1-3,5,8-11,13H,4,6-7,12H2,(H,19,20)
• InChIKey: LYJRRLUQPZDRSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-phenoxypyridin-3-yl)methyl]cyclobutanecarboxamide
• IUPAC传统名: N-[(2-phenoxypyridin-3-yl)methyl]cyclobutanecarboxamide
• 别名: N-[(2-phenoxy-3-pyridinyl)methyl]cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.990846
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0192323
• LogD (pH = 7.4): 3.0192971
• Log P: 3.019298
• 摩尔折射率: 80.3728 cm^3
• 极化性: 31.284546 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: 2.46
• LOG S: -3.85
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5