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

• ChemBase编号: 342368
• 分子式: C26H30ClN3O4
• 平均质量: 483.9871
• 单一同位素质量: 483.19248414
• SMILES: C1(C(=O)N(C(=O)C1)CCN(C)C)(CC(=O)N(CC1Oc2c(C1)cccc2)C)c1c(Cl)cccc1
• Canonical SMILES: CN(CCN1C(=O)CC(C1=O)(CC(=O)N(CC1Cc2c(O1)cccc2)C)c1ccccc1Cl)C
• InChI: InChI=1S/C26H30ClN3O4/c1-28(2)12-13-30-24(32)16-26(25(30)33,20-9-5-6-10-21(20)27)15-23(31)29(3)17-19-14-18-8-4-7-11-22(18)34-19/h4-11,19H,12-17H2,1-3H3
• InChIKey: HCACUYDPWHJUFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-2,5-dioxopyrrolidin-3-yl]-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methylacetamide
• IUPAC传统名: 2-[3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-2,5-dioxopyrrolidin-3-yl]-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methylacetamide
• 别名: 2-{3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-2,5-dioxo-3-pyrrolidinyl}-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 18.548927
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.30123433
• LogD (pH = 7.4): 1.4456217
• Log P: 2.5941398
• 摩尔折射率: 130.5865 cm^3
• 极化性: 50.82098 Å^3
• 极化表面积: 70.16 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: 4.1
• LOG S: -3.61
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 7