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

• ChemBase编号: 733588
• 分子式: C19H19FN4O2
• 平均质量: 354.3781632
• 单一同位素质量: 354.14920409
• SMILES: n1(c(ncc1)C)C(C(=O)NCc1c(Oc2c(F)cccc2)nccc1)C
• Canonical SMILES: O=C(C(n1ccnc1C)C)NCc1cccnc1Oc1ccccc1F
• InChI: InChI=1S/C19H19FN4O2/c1-13(24-11-10-21-14(24)2)18(25)23-12-15-6-5-9-22-19(15)26-17-8-4-3-7-16(17)20/h3-11,13H,12H2,1-2H3,(H,23,25)
• InChIKey: VGQVUEYHEWNKAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.170172
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4096636
• LogD (pH = 7.4): 2.2000365
• Log P: 2.409245
• 摩尔折射率: 94.874 cm^3
• 极化性: 36.18487 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: 1.16
• LOG S: -2.77
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6