N-[(2,3-dimethoxyphenyl)methyl]-2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide

• ChemBase编号: 330885
• 分子式: C26H32N2O6
• 平均质量: 468.54208
• 单一同位素质量: 468.22603675
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(c1c(C)cccc1)CC(=O)NCc1c(c(OC)ccc1)OC
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)NCc1cccc(c1OC)OC)c1ccccc1C
• InChI: InChI=1S/C26H32N2O6/c1-18-9-5-6-11-20(18)26(16-23(30)28(25(26)31)13-8-14-32-2)15-22(29)27-17-19-10-7-12-21(33-3)24(19)34-4/h5-7,9-12H,8,13-17H2,1-4H3,(H,27,29)
• InChIKey: WQSWPZWCZAQHKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-dimethoxyphenyl)methyl]-2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(2,3-dimethoxyphenyl)methyl]-2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide
• 别名: N-(2,3-dimethoxybenzyl)-2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxo-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.218452
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9396056
• LogD (pH = 7.4): 1.9396056
• Log P: 1.9396056
• 摩尔折射率: 127.823 cm^3
• 极化性: 49.451973 Å^3
• 极化表面积: 94.17 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: 6
• 质子供体: 1
• Log P: 2.48
• LOG S: -4.79
• 极化表面积: 94.17 Å^2
• 可自由旋转的化学键: 8