2-(5-methyl-4-phenylthiophene-3-carbonyl)-1,2,3,4-tetrahydroisoquinolin-4-ol

• ChemBase编号: 609029
• 分子式: C21H19NO2S
• 平均质量: 349.44606
• 单一同位素质量: 349.11364985
• SMILES: c1(C(=O)N2Cc3c(C(C2)O)cccc3)c(c(sc1)C)c1ccccc1
• Canonical SMILES: Cc1scc(c1c1ccccc1)C(=O)N1CC(O)c2c(C1)cccc2
• InChI: InChI=1S/C21H19NO2S/c1-14-20(15-7-3-2-4-8-15)18(13-25-14)21(24)22-11-16-9-5-6-10-17(16)19(23)12-22/h2-10,13,19,23H,11-12H2,1H3
• InChIKey: PLRSGQUKQPVTGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-4-phenylthiophene-3-carbonyl)-1,2,3,4-tetrahydroisoquinolin-4-ol
• IUPAC传统名: 2-(5-methyl-4-phenylthiophene-3-carbonyl)-3,4-dihydro-1H-isoquinolin-4-ol
• 别名: 2-[(5-methyl-4-phenyl-3-thienyl)carbonyl]-1,2,3,4-tetrahydroisoquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 14.0340395
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.1901317
• LogD (pH = 7.4): 4.1901317
• Log P: 4.1901317
• 摩尔折射率: 101.3578 cm^3
• 极化性: 39.541267 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.71
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 2