2-[3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methylacetamide

• ChemBase编号: 526853
• 分子式: C26H29ClN2O5
• 平均质量: 484.97186
• 单一同位素质量: 484.17649972
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(CC(=O)N(CC1Oc2c(C1)cccc2)C)c1c(Cl)cccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)N(CC1Cc2c(O1)cccc2)C)c1ccccc1Cl
• InChI: InChI=1S/C26H29ClN2O5/c1-28(17-19-14-18-8-3-6-11-22(18)34-19)23(30)15-26(20-9-4-5-10-21(20)27)16-24(31)29(25(26)32)12-7-13-33-2/h3-6,8-11,19H,7,12-17H2,1-2H3
• InChIKey: AYWPQRBIKPZUHC-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-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methylacetamide
• IUPAC传统名: 2-[3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methylacetamide
• 别名: 2-[3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxo-3-pyrrolidinyl]-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 18.5591
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5884795
• LogD (pH = 7.4): 2.5884795
• Log P: 2.5884795
• 摩尔折射率: 128.4763 cm^3
• 极化性: 50.006233 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.92
• LOG S: -4.77
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 8