N-[(3,4-dimethoxyphenyl)methyl]-2-{1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl}-N-methylacetamide

• ChemBase编号: 395950
• 分子式: C27H35N3O6
• 平均质量: 497.5833
• 单一同位素质量: 497.25258586
• SMILES: C1(C(=O)N(C(=O)C1)CCN(C)C)(CC(=O)N(Cc1cc(c(cc1)OC)OC)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1(CC(=O)N(Cc2ccc(c(c2)OC)OC)C)CC(=O)N(C1=O)CCN(C)C
• InChI: InChI=1S/C27H35N3O6/c1-28(2)12-13-30-25(32)17-27(26(30)33,20-8-7-9-21(15-20)34-4)16-24(31)29(3)18-19-10-11-22(35-5)23(14-19)36-6/h7-11,14-15H,12-13,16-18H2,1-6H3
• InChIKey: QKIOZKIQPVBRGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-2-{1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl}-N-methylacetamide
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-2-{1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl}-N-methylacetamide
• 别名: N-(3,4-dimethoxybenzyl)-2-[1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-2,5-dioxo-3-pyrrolidinyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 18.593876
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.3975248
• LogD (pH = 7.4): 0.34933123
• Log P: 1.4978493
• 摩尔折射率: 136.2519 cm^3
• 极化性: 52.87675 Å^3
• 极化表面积: 88.62 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.32
• LOG S: -2.31
• 极化表面积: 88.62 Å^2
• 可自由旋转的化学键: 7