N-{[2-(2,3-difluoro-4-methylphenoxy)pyridin-3-yl]methyl}-3-(2-methyl-1H-imidazol-1-yl)propanamide

• ChemBase编号: 770600
• 分子式: C20H20F2N4O2
• 平均质量: 386.3952064
• 单一同位素质量: 386.15543234
• SMILES: c1(c(Oc2c(CNC(=O)CCn3c(ncc3)C)cccn2)ccc(c1F)C)F
• Canonical SMILES: O=C(CCn1ccnc1C)NCc1cccnc1Oc1ccc(c(c1F)F)C
• InChI: InChI=1S/C20H20F2N4O2/c1-13-5-6-16(19(22)18(13)21)28-20-15(4-3-8-24-20)12-25-17(27)7-10-26-11-9-23-14(26)2/h3-6,8-9,11H,7,10,12H2,1-2H3,(H,25,27)
• InChIKey: CJAPKPSCXCICGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,3-difluoro-4-methylphenoxy)pyridin-3-yl]methyl}-3-(2-methyl-1H-imidazol-1-yl)propanamide
• IUPAC传统名: N-{[2-(2,3-difluoro-4-methylphenoxy)pyridin-3-yl]methyl}-3-(2-methylimidazol-1-yl)propanamide
• 别名: N-{[2-(2,3-difluoro-4-methylphenoxy)-3-pyridinyl]methyl}-3-(2-methyl-1H-imidazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.782367
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7210926
• LogD (pH = 7.4): 2.489901
• Log P: 2.7336168
• 摩尔折射率: 100.3371 cm^3
• 极化性: 37.66889 Å^3
• 极化表面积: 69.04 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: 5
• 质子供体: 1
• Log P: 2.4
• LOG S: -5.52
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7