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

• ChemBase编号: 835661
• 分子式: C20H24N2O2
• 平均质量: 324.41676
• 单一同位素质量: 324.18377802
• SMILES: c1(Oc2c(cccc2C)C)c(CNC(=O)C2CCCC2)cccn1
• Canonical SMILES: O=C(C1CCCC1)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C20H24N2O2/c1-14-7-5-8-15(2)18(14)24-20-17(11-6-12-21-20)13-22-19(23)16-9-3-4-10-16/h5-8,11-12,16H,3-4,9-10,13H2,1-2H3,(H,22,23)
• InChIKey: FWWXXFNIONGACS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.250879
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.4906445
• LogD (pH = 7.4): 4.490709
• Log P: 4.4907093
• 摩尔折射率: 95.0562 cm^3
• 极化性: 36.659874 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: 4.02
• LOG S: -4.73
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5