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

• ChemBase编号: 743867
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)CCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CCC(=O)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C17H21N3O2/c1-22-14-6-4-5-13(11-14)8-9-17(21)19-16-12-18-15-7-2-3-10-20(15)16/h4-6,11-12H,2-3,7-10H2,1H3,(H,19,21)
• InChIKey: SJRGGUJFCNOLLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.824679
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6398909
• LogD (pH = 7.4): 2.2906666
• Log P: 2.3213267
• 摩尔折射率: 85.7489 cm^3
• 极化性: 32.45689 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.42
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5