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

• ChemBase编号: 484583
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: c1(Oc2c(cccc2C)C)c(CNC(=O)CCc2cnccc2)cccn1
• Canonical SMILES: O=C(CCc1cccnc1)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C22H23N3O2/c1-16-6-3-7-17(2)21(16)27-22-19(9-5-13-24-22)15-25-20(26)11-10-18-8-4-12-23-14-18/h3-9,12-14H,10-11,15H2,1-2H3,(H,25,26)
• InChIKey: KYLGEBLWHFMMPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.063054
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7910354
• LogD (pH = 7.4): 3.881689
• Log P: 3.883012
• 摩尔折射率: 105.621 cm^3
• 极化性: 40.560024 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.15
• LOG S: -4.87
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 7