2-(3-{[6-(methylsulfanyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]methyl}phenoxy)acetamide

• ChemBase编号: 500306
• 分子式: C19H22N2O2S
• 平均质量: 342.45518
• 单一同位素质量: 342.14019895
• SMILES: N1(Cc2c(cc(SC)cc2)CC1)Cc1cc(OCC(=O)N)ccc1
• Canonical SMILES: CSc1ccc2c(c1)CCN(C2)Cc1cccc(c1)OCC(=O)N
• InChI: InChI=1S/C19H22N2O2S/c1-24-18-6-5-16-12-21(8-7-15(16)10-18)11-14-3-2-4-17(9-14)23-13-19(20)22/h2-6,9-10H,7-8,11-13H2,1H3,(H2,20,22)
• InChIKey: GPHOFFHBGLYLFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[6-(methylsulfanyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]methyl}phenoxy)acetamide
• IUPAC传统名: 2-(3-{[6-(methylsulfanyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl}phenoxy)acetamide
• 别名: 2-(3-{[6-(methylthio)-3,4-dihydroisoquinolin-2(1H)-yl]methyl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 15.550229
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5485855
• LogD (pH = 7.4): 2.2781963
• Log P: 2.8205907
• 摩尔折射率: 99.6518 cm^3
• 极化性: 38.45536 Å^3
• 极化表面积: 55.56 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: 2.52
• LOG S: -3.85
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 6