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

• ChemBase编号: 772512
• 分子式: C16H23N3O4S
• 平均质量: 353.43652
• 单一同位素质量: 353.14092723
• SMILES: S(=O)(=O)(N1Cc2c(CC1)ccc(NC(=O)C1OCCC1)c2)N(C)C
• Canonical SMILES: O=C(C1CCCO1)Nc1ccc2c(c1)CN(CC2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C16H23N3O4S/c1-18(2)24(21,22)19-8-7-12-5-6-14(10-13(12)11-19)17-16(20)15-4-3-9-23-15/h5-6,10,15H,3-4,7-9,11H2,1-2H3,(H,17,20)
• InChIKey: FKUBOYDOGUTYQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylsulfamoyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxolane-2-carboxamide
• IUPAC传统名: N-[2-(dimethylsulfamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide
• 别名: N-{2-[(dimethylamino)sulfonyl]-1,2,3,4-tetrahydro-7-isoquinolinyl}tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 12.800266
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3491032
• LogD (pH = 7.4): 0.34910288
• Log P: 0.34910455
• 摩尔折射率: 92.9533 cm^3
• 极化性: 36.05424 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.41
• LOG S: -3.98
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 2