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

• ChemBase编号: 505246
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: c1(Oc2c(cccc2C)C)c(CNC(=O)CC(C)C)cccn1
• Canonical SMILES: CC(CC(=O)NCc1cccnc1Oc1c(C)cccc1C)C
• InChI: InChI=1S/C19H24N2O2/c1-13(2)11-17(22)21-12-16-9-6-10-20-19(16)23-18-14(3)7-5-8-15(18)4/h5-10,13H,11-12H2,1-4H3,(H,21,22)
• InChIKey: XNFTUXZDEYUCHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.343049
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.2538347
• LogD (pH = 7.4): 4.2538986
• Log P: 4.2538996
• 摩尔折射率: 92.2315 cm^3
• 极化性: 35.54834 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.01
• LOG S: -4.69
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5