N-(isoquinolin-5-ylmethyl)-N,2-dimethyl-5-sulfamoylbenzamide

• ChemBase编号: 740099
• 分子式: C19H19N3O3S
• 平均质量: 369.43746
• 单一同位素质量: 369.11471248
• SMILES: S(=O)(=O)(c1cc(C(=O)N(Cc2c3c(cncc3)ccc2)C)c(cc1)C)N
• Canonical SMILES: CN(C(=O)c1cc(ccc1C)S(=O)(=O)N)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C19H19N3O3S/c1-13-6-7-16(26(20,24)25)10-18(13)19(23)22(2)12-15-5-3-4-14-11-21-9-8-17(14)15/h3-11H,12H2,1-2H3,(H2,20,24,25)
• InChIKey: HGWPAGINHNEJTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(isoquinolin-5-ylmethyl)-N,2-dimethyl-5-sulfamoylbenzamide
• IUPAC传统名: N-(isoquinolin-5-ylmethyl)-N,2-dimethyl-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-N-(5-isoquinolinylmethyl)-N,2-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 10.188711
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7774013
• LogD (pH = 7.4): 1.8847237
• Log P: 1.8869679
• 摩尔折射率: 101.0348 cm^3
• 极化性: 40.074055 Å^3
• 极化表面积: 93.36 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: 0.92
• LOG S: -2.68
• 极化表面积: 93.36 Å^2
• 可自由旋转的化学键: 4