N-[2-(6-methyl-4-oxo-4H-pyran-2-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxolane-2-carboxamide

• ChemBase编号: 736064
• 分子式: C21H22N2O5
• 平均质量: 382.40978
• 单一同位素质量: 382.15287181
• SMILES: c1(C(=O)N2Cc3c(CC2)ccc(NC(=O)C2OCCC2)c3)cc(=O)cc(o1)C
• Canonical SMILES: O=C(C1CCCO1)Nc1ccc2c(c1)CN(CC2)C(=O)c1cc(=O)cc(o1)C
• InChI: InChI=1S/C21H22N2O5/c1-13-9-17(24)11-19(28-13)21(26)23-7-6-14-4-5-16(10-15(14)12-23)22-20(25)18-3-2-8-27-18/h4-5,9-11,18H,2-3,6-8,12H2,1H3,(H,22,25)
• InChIKey: DRFNINIQXFYQGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6-methyl-4-oxo-4H-pyran-2-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxolane-2-carboxamide
• IUPAC传统名: N-[2-(6-methyl-4-oxopyran-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide
• 别名: N-{2-[(6-methyl-4-oxo-4H-pyran-2-yl)carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}tetrahydrofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.801265
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5069922
• LogD (pH = 7.4): 1.5069908
• Log P: 1.5069925
• 摩尔折射率: 107.2004 cm^3
• 极化性: 39.177597 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.16
• LOG S: -3.16
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 3