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

• ChemBase编号: 404256
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(c(CNC(=O)CCn2cncc2)cccn1)Oc1c(C)cccc1
• Canonical SMILES: O=C(CCn1cncc1)NCc1cccnc1Oc1ccccc1C
• InChI: InChI=1S/C19H20N4O2/c1-15-5-2-3-7-17(15)25-19-16(6-4-9-21-19)13-22-18(24)8-11-23-12-10-20-14-23/h2-7,9-10,12,14H,8,11,13H2,1H3,(H,22,24)
• InChIKey: ULDKFPWGSMEZOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.980655
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7926316
• LogD (pH = 7.4): 2.256929
• Log P: 2.325148
• 摩尔折射率: 95.4636 cm^3
• 极化性: 36.504322 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.25
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7