N-{imidazo[1,2-a]pyridin-3-ylmethyl}-3-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide

• ChemBase编号: 526173
• 分子式: C25H25N3O2
• 平均质量: 399.4849
• 单一同位素质量: 399.19467706
• SMILES: c1(n2c(nc1)cccc2)CN(C(=O)CC(c1ccc(cc1)OC)c1ccccc1)C
• Canonical SMILES: COc1ccc(cc1)C(c1ccccc1)CC(=O)N(Cc1cnc2n1cccc2)C
• InChI: InChI=1S/C25H25N3O2/c1-27(18-21-17-26-24-10-6-7-15-28(21)24)25(29)16-23(19-8-4-3-5-9-19)20-11-13-22(30-2)14-12-20/h3-15,17,23H,16,18H2,1-2H3
• InChIKey: YYMGTIUFOHFDFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{imidazo[1,2-a]pyridin-3-ylmethyl}-3-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide
• IUPAC传统名: N-{imidazo[1,2-a]pyridin-3-ylmethyl}-3-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide
• 别名: N-(imidazo[1,2-a]pyridin-3-ylmethyl)-3-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7511132
• LogD (pH = 7.4): 3.3643017
• Log P: 3.3899019
• 摩尔折射率: 119.0575 cm^3
• 极化性: 45.4146 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.48
• LOG S: -4.86
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6