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

• ChemBase编号: 363605
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)[C@H](c1cc2c(cc(cc2)OC)cc1)C
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)[C@@H](C(=O)Nc1cnc2n1CCCC2)C
• InChI: InChI=1S/C21H23N3O2/c1-14(15-6-7-17-12-18(26-2)9-8-16(17)11-15)21(25)23-20-13-22-19-5-3-4-10-24(19)20/h6-9,11-14H,3-5,10H2,1-2H3,(H,23,25)/t14-/m0/s1
• InChIKey: JMROKMFEEYLBNB-AWEZNQCLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.624181
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7311893
• LogD (pH = 7.4): 3.3790047
• Log P: 3.4092212
• 摩尔折射率: 102.1726 cm^3
• 极化性: 39.965527 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: 3.3
• LOG S: -4.57
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4