N-[2-(5-methoxyfuran-2-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxolane-2-carboxamide

• ChemBase编号: 561056
• 分子式: C20H22N2O5
• 平均质量: 370.39908
• 单一同位素质量: 370.15287181
• SMILES: N1(C(=O)c2oc(cc2)OC)Cc2c(CC1)ccc(NC(=O)C1OCCC1)c2
• Canonical SMILES: COc1ccc(o1)C(=O)N1CCc2c(C1)cc(cc2)NC(=O)C1CCCO1
• InChI: InChI=1S/C20H22N2O5/c1-25-18-7-6-17(27-18)20(24)22-9-8-13-4-5-15(11-14(13)12-22)21-19(23)16-3-2-10-26-16/h4-7,11,16H,2-3,8-10,12H2,1H3,(H,21,23)
• InChIKey: DNXPYPBGHJXFEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methoxyfuran-2-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxolane-2-carboxamide
• IUPAC传统名: N-[2-(5-methoxyfuran-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide
• 别名: N-[2-(5-methoxy-2-furoyl)-1,2,3,4-tetrahydro-7-isoquinolinyl]tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 12.801265
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7088088
• LogD (pH = 7.4): 1.7088072
• Log P: 1.7088088
• 摩尔折射率: 99.5621 cm^3
• 极化性: 37.366245 Å^3
• 极化表面积: 81.01 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: 1
• Log P: 1.74
• LOG S: -4.2
• 极化表面积: 81.01 Å^2
• 可自由旋转的化学键: 3