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

• ChemBase编号: 572160
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: c1(c(CNC(=O)C2CCCC2)cccn1)Oc1c(C)cccc1
• Canonical SMILES: O=C(C1CCCC1)NCc1cccnc1Oc1ccccc1C
• InChI: InChI=1S/C19H22N2O2/c1-14-7-2-5-11-17(14)23-19-16(10-6-12-20-19)13-21-18(22)15-8-3-4-9-15/h2,5-7,10-12,15H,3-4,8-9,13H2,1H3,(H,21,22)
• InChIKey: KCRGSHDGTWAYFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.161481
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9772227
• LogD (pH = 7.4): 3.9772873
• Log P: 3.977288
• 摩尔折射率: 90.015 cm^3
• 极化性: 34.89353 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: 3.52
• LOG S: -4.36
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5