2-hydroxy-N-(isoquinolin-5-ylmethyl)-N-methyl-4-(methylsulfanyl)butanamide

• ChemBase编号: 425697
• 分子式: C16H20N2O2S
• 平均质量: 304.4072
• 单一同位素质量: 304.12454889
• SMILES: C(=O)(N(Cc1c2c(cncc2)ccc1)C)C(CCSC)O
• Canonical SMILES: CSCCC(C(=O)N(Cc1cccc2c1ccnc2)C)O
• InChI: InChI=1S/C16H20N2O2S/c1-18(16(20)15(19)7-9-21-2)11-13-5-3-4-12-10-17-8-6-14(12)13/h3-6,8,10,15,19H,7,9,11H2,1-2H3
• InChIKey: KUBKJHRXJVVIKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-(isoquinolin-5-ylmethyl)-N-methyl-4-(methylsulfanyl)butanamide
• IUPAC传统名: 2-hydroxy-N-(isoquinolin-5-ylmethyl)-N-methyl-4-(methylsulfanyl)butanamide
• 别名: 2-hydroxy-N-(5-isoquinolinylmethyl)-N-methyl-4-(methylthio)butanamide

理论计算性质

JChem

• Acid pKa: 13.144385
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.206706
• LogD (pH = 7.4): 1.3146658
• Log P: 1.3162858
• 摩尔折射率: 86.45 cm^3
• 极化性: 34.719852 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: 1.51
• LOG S: -2.71
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6