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

• ChemBase编号: 341873
• 分子式: C19H18F2N4O2
• 平均质量: 372.3686264
• 单一同位素质量: 372.13978228
• SMILES: c1(c(Oc2c(CNC(=O)C(n3cncc3)C)cccn2)ccc(c1F)C)F
• Canonical SMILES: O=C(C(n1cncc1)C)NCc1cccnc1Oc1ccc(c(c1F)F)C
• InChI: InChI=1S/C19H18F2N4O2/c1-12-5-6-15(17(21)16(12)20)27-19-14(4-3-7-23-19)10-24-18(26)13(2)25-9-8-22-11-25/h3-9,11,13H,10H2,1-2H3,(H,24,26)
• InChIKey: OLDZNHMTCJZUMT-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}-2-(1H-imidazol-1-yl)propanamide
• IUPAC传统名: N-{[2-(2,3-difluoro-4-methylphenoxy)pyridin-3-yl]methyl}-2-(imidazol-1-yl)propanamide
• 别名: N-{[2-(2,3-difluoro-4-methylphenoxy)-3-pyridinyl]methyl}-2-(1H-imidazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.337275
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4220552
• LogD (pH = 7.4): 2.8860552
• Log P: 2.9423034
• 摩尔折射率: 95.6909 cm^3
• 极化性: 35.914185 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: 2.21
• LOG S: -4.85
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6