2-(4-chloro-2-methylphenoxy)-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}propanamide

• ChemBase编号: 831295
• 分子式: C17H20ClN3O2
• 平均质量: 333.8126
• 单一同位素质量: 333.12440458
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)C(Oc1c(cc(cc1)Cl)C)C
• Canonical SMILES: O=C(C(Oc1ccc(cc1C)Cl)C)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C17H20ClN3O2/c1-11-9-13(18)6-7-14(11)23-12(2)17(22)20-16-10-19-15-5-3-4-8-21(15)16/h6-7,9-10,12H,3-5,8H2,1-2H3,(H,20,22)
• InChIKey: OBYKEEUVLPTXBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-2-methylphenoxy)-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}propanamide
• IUPAC传统名: 2-(4-chloro-2-methylphenoxy)-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}propanamide
• 别名: 2-(4-chloro-2-methylphenoxy)-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 12.841657
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7365181
• LogD (pH = 7.4): 3.374429
• Log P: 3.4032235
• 摩尔折射率: 90.2648 cm^3
• 极化性: 34.2668 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.41
• LOG S: -4.55
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4