N-[(4-chlorophenyl)methyl]-2-(3-hydroxypropanoyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

• ChemBase编号: 786005
• 分子式: C19H21ClN2O4S
• 平均质量: 408.89904
• 单一同位素质量: 408.09105584
• SMILES: S(=O)(=O)(c1cc2c(CN(C(=O)CCO)CC2)cc1)NCc1ccc(Cl)cc1
• Canonical SMILES: OCCC(=O)N1CCc2c(C1)ccc(c2)S(=O)(=O)NCc1ccc(cc1)Cl
• InChI: InChI=1S/C19H21ClN2O4S/c20-17-4-1-14(2-5-17)12-21-27(25,26)18-6-3-16-13-22(19(24)8-10-23)9-7-15(16)11-18/h1-6,11,21,23H,7-10,12-13H2
• InChIKey: SIVQSHYCJKLMIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-chlorophenyl)methyl]-2-(3-hydroxypropanoyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
• IUPAC传统名: N-[(4-chlorophenyl)methyl]-2-(3-hydroxypropanoyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• 别名: N-(4-chlorobenzyl)-2-(3-hydroxypropanoyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.114865
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7594054
• LogD (pH = 7.4): 1.7586737
• Log P: 1.7594148
• 摩尔折射率: 105.0551 cm^3
• 极化性: 41.08987 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.11
• LOG S: -3.98
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 5