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

• ChemBase编号: 686452
• 分子式: C18H16F2N4O2
• 平均质量: 358.3420464
• 单一同位素质量: 358.12413221
• SMILES: c1(c(CNC(=O)C(n2cncc2)C)cccn1)Oc1c(cc(cc1)F)F
• Canonical SMILES: O=C(C(n1cncc1)C)NCc1cccnc1Oc1ccc(cc1F)F
• InChI: InChI=1S/C18H16F2N4O2/c1-12(24-8-7-21-11-24)17(25)23-10-13-3-2-6-22-18(13)26-16-5-4-14(19)9-15(16)20/h2-9,11-12H,10H2,1H3,(H,23,25)
• InChIKey: FZMDUYSGQAAUNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.221113
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.908633
• LogD (pH = 7.4): 2.3726335
• Log P: 2.4288821
• 摩尔折射率: 90.6497 cm^3
• 极化性: 34.161507 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: 1.78
• LOG S: -4.29
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6