N-[(4-chlorophenyl)methyl]-2-(2-hydroxypropanoyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase编号: 795045
• 分子式: C19H21ClN2O4S
• 平均质量: 408.89904
• 单一同位素质量: 408.09105584
• SMILES: S(=O)(=O)(c1cc2CN(C(=O)C(O)C)CCc2cc1)NCc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CNS(=O)(=O)c1ccc2c(c1)CN(CC2)C(=O)C(O)C
• InChI: InChI=1S/C19H21ClN2O4S/c1-13(23)19(24)22-9-8-15-4-7-18(10-16(15)12-22)27(25,26)21-11-14-2-5-17(20)6-3-14/h2-7,10,13,21,23H,8-9,11-12H2,1H3
• InChIKey: BWEPGNGUDYYPAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-chlorophenyl)methyl]-2-(2-hydroxypropanoyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC传统名: N-[(4-chlorophenyl)methyl]-2-(2-hydroxypropanoyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• 别名: N-(4-chlorobenzyl)-2-lactoyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.100701
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0911567
• LogD (pH = 7.4): 2.0904007
• Log P: 2.0911663
• 摩尔折射率: 104.8496 cm^3
• 极化性: 41.08989 Å^3
• 极化表面积: 86.71 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: 2
• Log P: 2.35
• LOG S: -4.19
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 4