N-benzyl-2-[1-cyclopentyl-3-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-ethylacetamide

• ChemBase编号: 377149
• 分子式: C27H32N2O4
• 平均质量: 448.55398
• 单一同位素质量: 448.23620751
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N(Cc1ccccc1)CC)c1cc(OC)ccc1
• Canonical SMILES: CCN(C(=O)CC1(CC(=O)N(C1=O)C1CCCC1)c1cccc(c1)OC)Cc1ccccc1
• InChI: InChI=1S/C27H32N2O4/c1-3-28(19-20-10-5-4-6-11-20)24(30)17-27(21-12-9-15-23(16-21)33-2)18-25(31)29(26(27)32)22-13-7-8-14-22/h4-6,9-12,15-16,22H,3,7-8,13-14,17-19H2,1-2H3
• InChIKey: AELAABMWABVSGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.575104
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.506057
• LogD (pH = 7.4): 3.5060573
• Log P: 3.5060573
• 摩尔折射率: 126.4682 cm^3
• 极化性: 49.2485 Å^3
• 极化表面积: 66.92 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: 4
• 质子供体: 0
• Log P: 4.05
• LOG S: -5.05
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6