2-[1-benzyl-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N-methylacetamide

• ChemBase编号: 414256
• 分子式: C29H28N4O3
• 平均质量: 480.55762
• 单一同位素质量: 480.21614078
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(Cc1n2c(nc1)cccc2)C)c1c(C)cccc1)Cc1ccccc1
• Canonical SMILES: CN(C(=O)CC1(CC(=O)N(C1=O)Cc1ccccc1)c1ccccc1C)Cc1cnc2n1cccc2
• InChI: InChI=1S/C29H28N4O3/c1-21-10-6-7-13-24(21)29(17-27(35)33(28(29)36)19-22-11-4-3-5-12-22)16-26(34)31(2)20-23-18-30-25-14-8-9-15-32(23)25/h3-15,18H,16-17,19-20H2,1-2H3
• InChIKey: KDAWPKSFIZAPDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-benzyl-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N-methylacetamide
• IUPAC传统名: 2-[1-benzyl-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N-methylacetamide
• 别名: 2-[1-benzyl-3-(2-methylphenyl)-2,5-dioxo-3-pyrrolidinyl]-N-(imidazo[1,2-a]pyridin-3-ylmethyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 18.558125
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.257629
• LogD (pH = 7.4): 2.8708177
• Log P: 2.8964179
• 摩尔折射率: 138.2529 cm^3
• 极化性: 52.56543 Å^3
• 极化表面积: 74.99 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: 5
• 质子供体: 0
• Log P: 3.65
• LOG S: -4.37
• 极化表面积: 74.99 Å^2
• 可自由旋转的化学键: 7