2-(4-hydroxybenzoyl)-N-methyl-N-(propan-2-yl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase编号: 474275
• 分子式: C20H24N2O4S
• 平均质量: 388.48056
• 单一同位素质量: 388.14567826
• SMILES: S(=O)(=O)(N(C(C)C)C)c1cc2CN(C(=O)c3ccc(cc3)O)CCc2cc1
• Canonical SMILES: Oc1ccc(cc1)C(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)N(C(C)C)C
• InChI: InChI=1S/C20H24N2O4S/c1-14(2)21(3)27(25,26)19-9-6-15-10-11-22(13-17(15)12-19)20(24)16-4-7-18(23)8-5-16/h4-9,12,14,23H,10-11,13H2,1-3H3
• InChIKey: MLMKODHCEJGSDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-hydroxybenzoyl)-N-methyl-N-(propan-2-yl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC传统名: 2-(4-hydroxybenzoyl)-N-isopropyl-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• 别名: 2-(4-hydroxybenzoyl)-N-isopropyl-N-methyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

理论计算性质

JChem

• Acid pKa: 8.458107
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5583253
• LogD (pH = 7.4): 2.5226247
• Log P: 2.5588005
• 摩尔折射率: 105.9516 cm^3
• 极化性: 40.800068 Å^3
• 极化表面积: 77.92 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: 4
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.13
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3