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

• ChemBase编号: 467677
• 分子式: C19H18F2N4O2
• 平均质量: 372.3686264
• 单一同位素质量: 372.13978228
• SMILES: n1(c(ncc1)C)C(C(=O)NCc1c(Oc2cc(c(cc2)F)F)nccc1)C
• Canonical SMILES: O=C(C(n1ccnc1C)C)NCc1cccnc1Oc1ccc(c(c1)F)F
• InChI: InChI=1S/C19H18F2N4O2/c1-12(25-9-8-22-13(25)2)18(26)24-11-14-4-3-7-23-19(14)27-15-5-6-16(20)17(21)10-15/h3-10,12H,11H2,1-2H3,(H,24,26)
• InChIKey: ADWVDVWCQHRACK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.540212
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5523552
• LogD (pH = 7.4): 2.3427355
• Log P: 2.5519469
• 摩尔折射率: 95.0904 cm^3
• 极化性: 35.91226 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: 4
• 质子供体: 1
• Log P: 1.53
• LOG S: -3.22
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6