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

• ChemBase编号: 445442
• 分子式: C29H30N2O4
• 平均质量: 470.5595
• 单一同位素质量: 470.22055745
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N(C(c1ccc(cc1)OC)C)C)c1ccc(cc1)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)C(N(C(=O)CC1(CC(=O)N(C1=O)C)c1ccc(cc1)c1ccccc1)C)C
• InChI: InChI=1S/C29H30N2O4/c1-20(21-12-16-25(35-4)17-13-21)30(2)26(32)18-29(19-27(33)31(3)28(29)34)24-14-10-23(11-15-24)22-8-6-5-7-9-22/h5-17,20H,18-19H2,1-4H3
• InChIKey: YAJOCSZFEBZFIX-UHFFFAOYSA-N

名称和登记号

名称

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

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): 3.8583477
• LogD (pH = 7.4): 3.8583477
• Log P: 3.8583477
• 摩尔折射率: 134.8614 cm^3
• 极化性: 53.566772 Å^3
• 极化表面积: 66.92 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: 4.33
• LOG S: -5.65
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6