N-(2-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl}ethyl)-2-methyl-1-benzofuran-5-carboxamide

• ChemBase编号: 578779
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: N1(C(=O)CCC1CCNC(=O)c1cc2cc(oc2cc1)C)CCN(C)C
• Canonical SMILES: CN(CCN1C(CCNC(=O)c2ccc3c(c2)cc(o3)C)CCC1=O)C
• InChI: InChI=1S/C20H27N3O3/c1-14-12-16-13-15(4-6-18(16)26-14)20(25)21-9-8-17-5-7-19(24)23(17)11-10-22(2)3/h4,6,12-13,17H,5,7-11H2,1-3H3,(H,21,25)
• InChIKey: IWRSJRKBNVLTJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl}ethyl)-2-methyl-1-benzofuran-5-carboxamide
• IUPAC传统名: N-(2-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl}ethyl)-2-methyl-1-benzofuran-5-carboxamide
• 别名: N-(2-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl}ethyl)-2-methyl-1-benzofuran-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.831622
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8371437
• LogD (pH = 7.4): -0.081760585
• Log P: 1.01716
• 摩尔折射率: 101.7642 cm^3
• 极化性: 39.72115 Å^3
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.56
• LOG S: -3.14
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 7