5-methoxy-N-methyl-4-oxo-N-[(1-phenylpyrrolidin-3-yl)methyl]-4H-pyran-2-carboxamide

• ChemBase编号: 787806
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: c1(cc(=O)c(co1)OC)C(=O)N(CC1CN(c2ccccc2)CC1)C
• Canonical SMILES: COc1coc(cc1=O)C(=O)N(CC1CCN(C1)c1ccccc1)C
• InChI: InChI=1S/C19H22N2O4/c1-20(19(23)17-10-16(22)18(24-2)13-25-17)11-14-8-9-21(12-14)15-6-4-3-5-7-15/h3-7,10,13-14H,8-9,11-12H2,1-2H3
• InChIKey: YUIDPFWLNGNWFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-N-methyl-4-oxo-N-[(1-phenylpyrrolidin-3-yl)methyl]-4H-pyran-2-carboxamide
• IUPAC传统名: 5-methoxy-N-methyl-4-oxo-N-[(1-phenylpyrrolidin-3-yl)methyl]pyran-2-carboxamide
• 别名: 5-methoxy-N-methyl-4-oxo-N-[(1-phenyl-3-pyrrolidinyl)methyl]-4H-pyran-2-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5492201
• LogD (pH = 7.4): 1.6984564
• Log P: 1.7007338
• 摩尔折射率: 97.6428 cm^3
• 极化性: 36.148193 Å^3
• 极化表面积: 59.08 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: 0
• Log P: 0.39
• LOG S: -2.03
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 5