N,N-diethyl-6-[(oxolan-3-yl)sulfamoyl]-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

• ChemBase编号: 332272
• 分子式: C18H27N3O4S
• 平均质量: 381.48968
• 单一同位素质量: 381.17222736
• SMILES: S(=O)(=O)(c1cc2c(CN(C(=O)N(CC)CC)CC2)cc1)NC1CCOC1
• Canonical SMILES: CCN(C(=O)N1CCc2c(C1)ccc(c2)S(=O)(=O)NC1COCC1)CC
• InChI: InChI=1S/C18H27N3O4S/c1-3-20(4-2)18(22)21-9-7-14-11-17(6-5-15(14)12-21)26(23,24)19-16-8-10-25-13-16/h5-6,11,16,19H,3-4,7-10,12-13H2,1-2H3
• InChIKey: LOFXLRMRAXPOFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-6-[(oxolan-3-yl)sulfamoyl]-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
• IUPAC传统名: N,N-diethyl-6-[(oxolan-3-yl)sulfamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
• 别名: N,N-diethyl-6-[(tetrahydrofuran-3-ylamino)sulfonyl]-3,4-dihydroisoquinoline-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 10.111519
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.73977166
• LogD (pH = 7.4): 0.7390343
• Log P: 0.73978114
• 摩尔折射率: 100.8135 cm^3
• 极化性: 39.31748 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.41
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4