N-(2-hydroxyethyl)-N-{[4-(methylsulfanyl)phenyl]methyl}isoquinoline-1-carboxamide

• ChemBase编号: 344458
• 分子式: C20H20N2O2S
• 平均质量: 352.45
• 单一同位素质量: 352.12454889
• SMILES: C(=O)(c1c2c(ccn1)cccc2)N(Cc1ccc(SC)cc1)CCO
• Canonical SMILES: OCCN(C(=O)c1nccc2c1cccc2)Cc1ccc(cc1)SC
• InChI: InChI=1S/C20H20N2O2S/c1-25-17-8-6-15(7-9-17)14-22(12-13-23)20(24)19-18-5-3-2-4-16(18)10-11-21-19/h2-11,23H,12-14H2,1H3
• InChIKey: HLPIEPAKAQNPIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-N-{[4-(methylsulfanyl)phenyl]methyl}isoquinoline-1-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-N-{[4-(methylsulfanyl)phenyl]methyl}isoquinoline-1-carboxamide
• 别名: N-(2-hydroxyethyl)-N-[4-(methylthio)benzyl]isoquinoline-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.572876
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0914435
• LogD (pH = 7.4): 3.0914807
• Log P: 3.0914812
• 摩尔折射率: 102.5149 cm^3
• 极化性: 40.41914 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: 2.97
• LOG S: -4.3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6