N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N-methyl-2-[1-methyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 536851
• 分子式: C28H26N4O3
• 平均质量: 466.53104
• 单一同位素质量: 466.20049071
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N(Cc1n2c(nc1)cccc2)C)c1ccc(cc1)c1ccccc1
• Canonical SMILES: CN(C(=O)CC1(CC(=O)N(C1=O)C)c1ccc(cc1)c1ccccc1)Cc1cnc2n1cccc2
• InChI: InChI=1S/C28H26N4O3/c1-30(19-23-18-29-24-10-6-7-15-32(23)24)25(33)16-28(17-26(34)31(2)27(28)35)22-13-11-21(12-14-22)20-8-4-3-5-9-20/h3-15,18H,16-17,19H2,1-2H3
• InChIKey: UCPICBWIUXHQGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N-methyl-2-[1-methyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N-methyl-2-[1-methyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]acetamide
• 别名: 2-[3-(4-biphenylyl)-1-methyl-2,5-dioxo-3-pyrrolidinyl]-N-(imidazo[1,2-a]pyridin-3-ylmethyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 18.637491
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6669599
• LogD (pH = 7.4): 2.2801485
• Log P: 2.3057487
• 摩尔折射率: 133.7353 cm^3
• 极化性: 52.157135 Å^3
• 极化表面积: 74.99 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: 5
• 质子供体: 0
• Log P: 3.17
• LOG S: -5.38
• 极化表面积: 74.99 Å^2
• 可自由旋转的化学键: 6