N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-[1-methyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 487732
• 分子式: C26H27N3O3S
• 平均质量: 461.57588
• 单一同位素质量: 461.17731274
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N(C(c1nc(cs1)C)C)C)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=C(N(C(c1scc(n1)C)C)C)CC1(CC(=O)N(C1=O)C)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C26H27N3O3S/c1-17-16-33-24(27-17)18(2)28(3)22(30)14-26(15-23(31)29(4)25(26)32)21-12-10-20(11-13-21)19-8-6-5-7-9-19/h5-13,16,18H,14-15H2,1-4H3
• InChIKey: PZNNIUGLAXEYHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-[1-methyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-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-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 18.637486
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0314112
• LogD (pH = 7.4): 3.031536
• Log P: 3.0315375
• 摩尔折射率: 127.6002 cm^3
• 极化性: 50.566517 Å^3
• 极化表面积: 70.58 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: 0
• Log P: 3.26
• LOG S: -5.93
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 6