4-[(2-hydroxyethyl)sulfanyl]-N-(isoquinolin-5-ylmethyl)-N-methylbenzamide

• ChemBase编号: 678177
• 分子式: C20H20N2O2S
• 平均质量: 352.45
• 单一同位素质量: 352.12454889
• SMILES: C(=O)(N(Cc1c2c(cncc2)ccc1)C)c1ccc(SCCO)cc1
• Canonical SMILES: OCCSc1ccc(cc1)C(=O)N(Cc1cccc2c1ccnc2)C
• InChI: InChI=1S/C20H20N2O2S/c1-22(14-17-4-2-3-16-13-21-10-9-19(16)17)20(24)15-5-7-18(8-6-15)25-12-11-23/h2-10,13,23H,11-12,14H2,1H3
• InChIKey: FROQKQNFLBDPRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-hydroxyethyl)sulfanyl]-N-(isoquinolin-5-ylmethyl)-N-methylbenzamide
• IUPAC传统名: 4-[(2-hydroxyethyl)sulfanyl]-N-(isoquinolin-5-ylmethyl)-N-methylbenzamide
• 别名: 4-[(2-hydroxyethyl)thio]-N-(5-isoquinolinylmethyl)-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 15.482791
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3363867
• LogD (pH = 7.4): 2.4443266
• Log P: 2.4459455
• 摩尔折射率: 103.0901 cm^3
• 极化性: 40.409973 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.48
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6