2-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-1,2,3,4-tetrahydroisoquinolin-4-ol

• ChemBase编号: 565565
• 分子式: C18H19NO2S
• 平均质量: 313.41396
• 单一同位素质量: 313.11364985
• SMILES: c1(C(=O)N2Cc3c(C(C2)O)cccc3)scc2c1CCCC2
• Canonical SMILES: O=C(c1scc2c1CCCC2)N1CC(O)c2c(C1)cccc2
• InChI: InChI=1S/C18H19NO2S/c20-16-10-19(9-12-5-1-3-7-14(12)16)18(21)17-15-8-4-2-6-13(15)11-22-17/h1,3,5,7,11,16,20H,2,4,6,8-10H2
• InChIKey: IGMRKOSSOUHOIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-1,2,3,4-tetrahydroisoquinolin-4-ol
• IUPAC传统名: 2-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-3,4-dihydro-1H-isoquinolin-4-ol
• 别名: 2-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)-1,2,3,4-tetrahydroisoquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 14.033999
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4817393
• LogD (pH = 7.4): 3.4817393
• Log P: 3.4817393
• 摩尔折射率: 88.4316 cm^3
• 极化性: 33.301865 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.15
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 1