N-{[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl}-3,5-dimethyl-1-benzofuran-2-carboxamide

• ChemBase编号: 587369
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: c1(c(c2c(o1)ccc(c2)C)C)C(=O)NCC1CN(C(=O)C1)CCOC
• Canonical SMILES: COCCN1CC(CC1=O)CNC(=O)c1oc2c(c1C)cc(cc2)C
• InChI: InChI=1S/C19H24N2O4/c1-12-4-5-16-15(8-12)13(2)18(25-16)19(23)20-10-14-9-17(22)21(11-14)6-7-24-3/h4-5,8,14H,6-7,9-11H2,1-3H3,(H,20,23)
• InChIKey: QNWZEDMWMIBANT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl}-3,5-dimethyl-1-benzofuran-2-carboxamide
• IUPAC传统名: N-{[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl}-3,5-dimethyl-1-benzofuran-2-carboxamide
• 别名: N-{[1-(2-methoxyethyl)-5-oxo-3-pyrrolidinyl]methyl}-3,5-dimethyl-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.085018
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2390487
• LogD (pH = 7.4): 1.2390487
• Log P: 1.2390487
• 摩尔折射率: 95.0724 cm^3
• 极化性: 36.98315 Å^3
• 极化表面积: 71.78 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: 4
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.41
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 5