3-methyl-N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-5,6-dihydro-1,4-dioxine-2-carboxamide

• ChemBase编号: 519258
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: C1(=C(OCCO1)C)C(=O)NC1CC(=O)N(C1)CCc1ccccc1
• Canonical SMILES: O=C(C1=C(C)OCCO1)NC1CN(C(=O)C1)CCc1ccccc1
• InChI: InChI=1S/C18H22N2O4/c1-13-17(24-10-9-23-13)18(22)19-15-11-16(21)20(12-15)8-7-14-5-3-2-4-6-14/h2-6,15H,7-12H2,1H3,(H,19,22)
• InChIKey: NMJSKLWSCMRHPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-5,6-dihydro-1,4-dioxine-2-carboxamide
• IUPAC传统名: 3-methyl-N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-5,6-dihydro-1,4-dioxine-2-carboxamide
• 别名: 3-methyl-N-[5-oxo-1-(2-phenylethyl)-3-pyrrolidinyl]-5,6-dihydro-1,4-dioxine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.445687
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.22386171
• LogD (pH = 7.4): 0.22386147
• Log P: 0.22386181
• 摩尔折射率: 90.7763 cm^3
• 极化性: 34.551144 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.25
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5