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

• ChemBase编号: 710353
• 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(CC1N(Cc2c(C1)cccc2)C)C
• Canonical SMILES: COc1coc(cc1=O)C(=O)N(CC1Cc2ccccc2CN1C)C
• InChI: InChI=1S/C19H22N2O4/c1-20-10-14-7-5-4-6-13(14)8-15(20)11-21(2)19(23)17-9-16(22)18(24-3)12-25-17/h4-7,9,12,15H,8,10-11H2,1-3H3
• InChIKey: VGRWOILYOZKFSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-4-oxo-4H-pyran-2-carboxamide
• IUPAC传统名: 5-methoxy-N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-4-oxopyran-2-carboxamide
• 别名: 5-methoxy-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]-4-oxo-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): 0.045489077
• LogD (pH = 7.4): 1.4185199
• Log P: 1.5679919
• 摩尔折射率: 97.1865 cm^3
• 极化性: 36.522125 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.48
• LOG S: -2.11
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 4