2-[3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-ethyl-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 355570
• 分子式: C23H31ClN2O5
• 平均质量: 450.95564
• 单一同位素质量: 450.19214978
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(CC(=O)N(CC1OCCC1)CC)c1c(Cl)cccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)N(CC1CCCO1)CC)c1ccccc1Cl
• InChI: InChI=1S/C23H31ClN2O5/c1-3-25(16-17-8-6-13-31-17)20(27)14-23(18-9-4-5-10-19(18)24)15-21(28)26(22(23)29)11-7-12-30-2/h4-5,9-10,17H,3,6-8,11-16H2,1-2H3
• InChIKey: GAGVPNFGQSFXGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-ethyl-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: 2-[3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-ethyl-N-(oxolan-2-ylmethyl)acetamide
• 别名: 2-[3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxo-3-pyrrolidinyl]-N-ethyl-N-(tetrahydro-2-furanylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 18.559093
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6201712
• LogD (pH = 7.4): 1.6201713
• Log P: 1.6201713
• 摩尔折射率: 117.9476 cm^3
• 极化性: 45.981785 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.04
• LOG S: -4.0
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 8