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

• ChemBase编号: 826361
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)CCNC(=O)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C(=O)NCCC(=O)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C18H22N4O3/c1-25-14-6-4-5-13(11-14)18(24)19-9-8-17(23)21-16-12-20-15-7-2-3-10-22(15)16/h4-6,11-12H,2-3,7-10H2,1H3,(H,19,24)(H,21,23)
• InChIKey: ZAHOHWWHRXLMQE-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)formamido]propanamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-3-[(3-methoxyphenyl)formamido]propanamide
• 别名: 3-methoxy-N-[3-oxo-3-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-ylamino)propyl]benzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.735738
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3472524
• LogD (pH = 7.4): 0.99771005
• Log P: 1.0283222
• 摩尔折射率: 94.5994 cm^3
• 极化性: 35.323452 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.86
• LOG S: -2.43
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 6