N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-(1H-imidazol-1-yl)propanamide

• ChemBase编号: 331231
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(Oc2c(cccc2C)C)c(CNC(=O)C(n2cncc2)C)cccn1
• Canonical SMILES: O=C(C(n1cncc1)C)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C20H22N4O2/c1-14-6-4-7-15(2)18(14)26-20-17(8-5-9-22-20)12-23-19(25)16(3)24-11-10-21-13-24/h4-11,13,16H,12H2,1-3H3,(H,23,25)
• InChIKey: KQNNKRQHQOWLQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-(1H-imidazol-1-yl)propanamide
• IUPAC传统名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-(imidazol-1-yl)propanamide
• 别名: N-{[2-(2,6-dimethylphenoxy)-3-pyridinyl]methyl}-2-(1H-imidazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.7199135
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.650062
• LogD (pH = 7.4): 3.1140738
• Log P: 3.170321
• 摩尔折射率: 100.2993 cm^3
• 极化性: 38.268597 Å^3
• 极化表面积: 69.04 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: 5
• 质子供体: 1
• Log P: 2.69
• LOG S: -4.15
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6