N-benzyl-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline-2-sulfonamide

• ChemBase编号: 600028
• 分子式: C19H24N2O4S
• 平均质量: 376.46986
• 单一同位素质量: 376.14567826
• SMILES: S(=O)(=O)(N1C(c2c(cc(c(c2)OC)OC)CC1)C)NCc1ccccc1
• Canonical SMILES: COc1cc2c(cc1OC)CCN(C2C)S(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C19H24N2O4S/c1-14-17-12-19(25-3)18(24-2)11-16(17)9-10-21(14)26(22,23)20-13-15-7-5-4-6-8-15/h4-8,11-12,14,20H,9-10,13H2,1-3H3
• InChIKey: BKYJNVSSYDEMLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline-2-sulfonamide
• IUPAC传统名: N-benzyl-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide
• 别名: N-benzyl-6,7-dimethoxy-1-methyl-3,4-dihydroisoquinoline-2(1H)-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.725921
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2697892
• LogD (pH = 7.4): 2.26961
• Log P: 2.2697916
• 摩尔折射率: 101.4117 cm^3
• 极化性: 40.26973 Å^3
• 极化表面积: 67.87 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: 2.49
• LOG S: -4.07
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 4