4-[(2-hydroxyethyl)sulfanyl]-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]benzamide

• ChemBase编号: 700881
• 分子式: C21H26N2O2S
• 平均质量: 370.50834
• 单一同位素质量: 370.17149908
• SMILES: N1(C(CN(C(=O)c2ccc(SCCO)cc2)C)Cc2c(C1)cccc2)C
• Canonical SMILES: OCCSc1ccc(cc1)C(=O)N(CC1Cc2ccccc2CN1C)C
• InChI: InChI=1S/C21H26N2O2S/c1-22-14-18-6-4-3-5-17(18)13-19(22)15-23(2)21(25)16-7-9-20(10-8-16)26-12-11-24/h3-10,19,24H,11-15H2,1-2H3
• InChIKey: MLYIRSPULAWAEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-hydroxyethyl)sulfanyl]-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]benzamide
• IUPAC传统名: 4-[(2-hydroxyethyl)sulfanyl]-N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]benzamide
• 别名: 4-[(2-hydroxyethyl)thio]-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.4828
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.61192435
• LogD (pH = 7.4): 2.3170125
• Log P: 2.7924411
• 摩尔折射率: 109.7957 cm^3
• 极化性: 41.947678 Å^3
• 极化表面积: 43.78 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: 2.38
• LOG S: -3.93
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6