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

• ChemBase编号: 573315
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)Cc1c(OCc2ccccc2)cccc1
• Canonical SMILES: O=C(Nc1cnc2n1CCCC2)Cc1ccccc1OCc1ccccc1
• InChI: InChI=1S/C22H23N3O2/c26-22(24-21-15-23-20-12-6-7-13-25(20)21)14-18-10-4-5-11-19(18)27-16-17-8-2-1-3-9-17/h1-5,8-11,15H,6-7,12-14,16H2,(H,24,26)
• InChIKey: CKBRSWWOBJBPCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.704221
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9217708
• LogD (pH = 7.4): 3.5708294
• Log P: 3.6012313
• 摩尔折射率: 105.7605 cm^3
• 极化性: 40.203377 Å^3
• 极化表面积: 56.15 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: 3
• 质子供体: 1
• Log P: 3.37
• LOG S: -4.71
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6