2-[1-cyclopentyl-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methylacetamide

• ChemBase编号: 731703
• 分子式: C29H34N2O5
• 平均质量: 490.59066
• 单一同位素质量: 490.2467722
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N(C(c1cc2c(OCCO2)cc1)C)C)c1c(C)cccc1
• Canonical SMILES: O=C(N(C(c1ccc2c(c1)OCCO2)C)C)CC1(CC(=O)N(C1=O)C1CCCC1)c1ccccc1C
• InChI: InChI=1S/C29H34N2O5/c1-19-8-4-7-11-23(19)29(18-27(33)31(28(29)34)22-9-5-6-10-22)17-26(32)30(3)20(2)21-12-13-24-25(16-21)36-15-14-35-24/h4,7-8,11-13,16,20,22H,5-6,9-10,14-15,17-18H2,1-3H3
• InChIKey: APQWHEJXGDMIHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-cyclopentyl-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methylacetamide
• IUPAC传统名: 2-[1-cyclopentyl-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methylacetamide
• 别名: 2-[1-cyclopentyl-3-(2-methylphenyl)-2,5-dioxo-3-pyrrolidinyl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 18.569586
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.7500494
• LogD (pH = 7.4): 3.7500494
• Log P: 3.7500494
• 摩尔折射率: 135.6738 cm^3
• 极化性: 52.810135 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.28
• LOG S: -5.57
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 6