N-cyclohexyl-2-[1-(2-methoxyethyl)-3-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide

• ChemBase编号: 395872
• 分子式: C23H32N2O5
• 平均质量: 416.51058
• 单一同位素质量: 416.23112213
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N(C1CCCCC1)C)c1cc(OC)ccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N(C1CCCCC1)C)c1cccc(c1)OC
• InChI: InChI=1S/C23H32N2O5/c1-24(18-9-5-4-6-10-18)20(26)15-23(17-8-7-11-19(14-17)30-3)16-21(27)25(22(23)28)12-13-29-2/h7-8,11,14,18H,4-6,9-10,12-13,15-16H2,1-3H3
• InChIKey: WPZIOCXAZFUWHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-2-[1-(2-methoxyethyl)-3-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide
• IUPAC传统名: N-cyclohexyl-2-[1-(2-methoxyethyl)-3-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide
• 别名: N-cyclohexyl-2-[1-(2-methoxyethyl)-3-(3-methoxyphenyl)-2,5-dioxo-3-pyrrolidinyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 18.58518
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.822369
• LogD (pH = 7.4): 1.8223692
• Log P: 1.8223692
• 摩尔折射率: 112.7515 cm^3
• 极化性: 44.058765 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.64
• LOG S: -3.66
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 6