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

• ChemBase编号: 504890
• 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)COC)CC2)cc1)NCc1ccc(Cl)cc1
• Canonical SMILES: COCC(=O)N1CCc2c(C1)ccc(c2)S(=O)(=O)NCc1ccc(cc1)Cl
• InChI: InChI=1S/C19H21ClN2O4S/c1-26-13-19(23)22-9-8-15-10-18(7-4-16(15)12-22)27(24,25)21-11-14-2-5-17(20)6-3-14/h2-7,10,21H,8-9,11-13H2,1H3
• InChIKey: HLTNNYWHOODXQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-chlorophenyl)methyl]-2-(2-methoxyacetyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
• IUPAC传统名: N-[(4-chlorophenyl)methyl]-2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• 别名: N-(4-chlorobenzyl)-2-(methoxyacetyl)-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: 1
• LogD (pH = 5.5): 2.1655192
• LogD (pH = 7.4): 2.1647875
• Log P: 2.1655285
• 摩尔折射率: 105.1069 cm^3
• 极化性: 41.16001 Å^3
• 极化表面积: 75.71 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: 1
• Log P: 2.64
• LOG S: -4.43
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5