N-[2-({2-[(4-chlorophenyl)methoxy]ethyl}amino)ethyl]isoquinoline-5-sulfonamide

• ChemBase编号: 5577
• 分子式: C20H22ClN3O3S
• 平均质量: 419.92498
• 单一同位素质量: 419.10704026
• SMILES: Clc1ccc(COCCNCCNS(=O)(=O)c2cccc3cnccc23)cc1
• Canonical SMILES: Clc1ccc(cc1)COCCNCCNS(=O)(=O)c1cccc2c1ccnc2
• InChI: InChI=1S/C20H22ClN3O3S/c21-18-6-4-16(5-7-18)15-27-13-12-22-10-11-24-28(25,26)20-3-1-2-17-14-23-9-8-19(17)20/h1-9,14,22,24H,10-13,15H2
• InChIKey: AUHWQSZMVMMRLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-({2-[(4-chlorophenyl)methoxy]ethyl}amino)ethyl]isoquinoline-5-sulfonamide
• IUPAC传统名: N-[2-({2-[(4-chlorophenyl)methoxy]ethyl}amino)ethyl]isoquinoline-5-sulfonamide
• 别名: ISOQUINOLINE-5-SULFONIC ACID (2-(2-(4-CHLOROBENZYLOXY)ETHYLAMINO)ETHYL)AMIDE

登记号

• PubChem SID: 160969005; 99444418
• PubChem CID: 5327109

理论计算性质

JChem

• Acid pKa: 10.046893
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.2688549
• LogD (pH = 7.4): 1.4257311
• Log P: 2.3553398
• 摩尔折射率: 110.5912 cm^3
• 极化性: 45.090427 Å^3
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.09
• LOG S: -5.05
• 溶解度: 3.72e-03 g/l

详细说明

DrugBank - DB07947

Drug information: experimental