2-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-1,2,3,4-tetrahydroisoquinolin-4-ol

• ChemBase编号: 515946
• 分子式: C16H15NO4S
• 平均质量: 317.3596
• 单一同位素质量: 317.07217897
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N1Cc2c(C(C1)O)cccc2
• Canonical SMILES: O=C(c1scc2c1OCCO2)N1CC(O)c2c(C1)cccc2
• InChI: InChI=1S/C16H15NO4S/c18-12-8-17(7-10-3-1-2-4-11(10)12)16(19)15-14-13(9-22-15)20-5-6-21-14/h1-4,9,12,18H,5-8H2
• InChIKey: WHLOFMIVOFZVOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-1,2,3,4-tetrahydroisoquinolin-4-ol
• IUPAC传统名: 2-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-3,4-dihydro-1H-isoquinolin-4-ol
• 别名: 2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylcarbonyl)-1,2,3,4-tetrahydroisoquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 14.033998
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5426176
• LogD (pH = 7.4): 1.5426176
• Log P: 1.5426176
• 摩尔折射率: 81.9068 cm^3
• 极化性: 31.194117 Å^3
• 极化表面积: 59.0 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: 4
• 质子供体: 1
• Log P: 1.94
• LOG S: -2.54
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 1