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

• ChemBase编号: 596306
• 分子式: C24H23N3O3S
• 平均质量: 433.52272
• 单一同位素质量: 433.14601261
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N(Cc1nccs1)C)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=C(N(Cc1nccs1)C)CC1(CC(=O)N(C1=O)C)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C24H23N3O3S/c1-26(16-20-25-12-13-31-20)21(28)14-24(15-22(29)27(2)23(24)30)19-10-8-18(9-11-19)17-6-4-3-5-7-17/h3-13H,14-16H2,1-2H3
• InChIKey: DNNOTYSIODWDHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -4.61
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0
• Log P: 2.45

JChem

• 摩尔折射率: 118.5148 cm^3
• 极化性: 46.96742 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
• Acid pKa: 18.637491
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3312094
• LogD (pH = 7.4): 2.3314006
• Log P: 2.3314033