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

• ChemBase编号: 549461
• 分子式: C18H17FN4O2
• 平均质量: 340.3515832
• 单一同位素质量: 340.13355402
• SMILES: c1(c(CNC(=O)C(n2cncc2)C)cccn1)Oc1c(F)cccc1
• Canonical SMILES: O=C(C(n1cncc1)C)NCc1cccnc1Oc1ccccc1F
• InChI: InChI=1S/C18H17FN4O2/c1-13(23-10-9-20-12-23)17(24)22-11-14-5-4-8-21-18(14)25-16-7-3-2-6-15(16)19/h2-10,12-13H,11H2,1H3,(H,22,24)
• InChIKey: CXBKYBQBUCSXFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 1.37
• LOG S: -2.85
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 90.4333 cm^3
• 极化性: 34.42582 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
• Acid pKa: 13.851836
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7659315
• LogD (pH = 7.4): 2.2299328
• Log P: 2.2861803