2-acetyl-N-(1-phenylethyl)-1,2,3,4-tetrahydroisoquinoline-8-sulfonamide

• ChemBase编号: 713094
• 分子式: C19H22N2O3S
• 平均质量: 358.45458
• 单一同位素质量: 358.13511357
• SMILES: S(=O)(=O)(c1c2CN(C(=O)C)CCc2ccc1)NC(c1ccccc1)C
• Canonical SMILES: CC(=O)N1CCc2c(C1)c(ccc2)S(=O)(=O)NC(c1ccccc1)C
• InChI: InChI=1S/C19H22N2O3S/c1-14(16-7-4-3-5-8-16)20-25(23,24)19-10-6-9-17-11-12-21(15(2)22)13-18(17)19/h3-10,14,20H,11-13H2,1-2H3
• InChIKey: BIULINCRBYTBCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-acetyl-N-(1-phenylethyl)-1,2,3,4-tetrahydroisoquinoline-8-sulfonamide
• IUPAC传统名: 2-acetyl-N-(1-phenylethyl)-3,4-dihydro-1H-isoquinoline-8-sulfonamide
• 别名: 2-acetyl-N-(1-phenylethyl)-1,2,3,4-tetrahydroisoquinoline-8-sulfonamide

理论计算性质

JChem

• Acid pKa: 9.937977
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1521664
• LogD (pH = 7.4): 2.1510673
• Log P: 2.1521804
• 摩尔折射率: 98.2675 cm^3
• 极化性: 38.555218 Å^3
• 极化表面积: 66.48 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: 3
• 质子供体: 1
• Log P: 2.49
• LOG S: -3.94
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 3