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

• ChemBase编号: 684637
• 分子式: C21H19F2N3O2
• 平均质量: 383.3912664
• 单一同位素质量: 383.1445333
• SMILES: c1(c(Oc2c(CNC(=O)CCc3ncccc3)cccn2)ccc(c1F)C)F
• Canonical SMILES: O=C(CCc1ccccn1)NCc1cccnc1Oc1ccc(c(c1F)F)C
• InChI: InChI=1S/C21H19F2N3O2/c1-14-7-9-17(20(23)19(14)22)28-21-15(5-4-12-25-21)13-26-18(27)10-8-16-6-2-3-11-24-16/h2-7,9,11-12H,8,10,13H2,1H3,(H,26,27)
• InChIKey: JTOTVNUBSZMVSU-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-(pyridin-2-yl)propanamide
• IUPAC传统名: N-{[2-(2,3-difluoro-4-methylphenoxy)pyridin-3-yl]methyl}-3-(pyridin-2-yl)propanamide
• 别名: N-{[2-(2,3-difluoro-4-methylphenoxy)-3-pyridinyl]methyl}-3-(2-pyridinyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.713671
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4826965
• LogD (pH = 7.4): 3.5282943
• Log P: 3.5289104
• 摩尔折射率: 100.5888 cm^3
• 极化性: 38.150246 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: 2.67
• LOG S: -5.68
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 7