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

• ChemBase编号: 475276
• 分子式: C18H16N2O3S
• 平均质量: 340.39624
• 单一同位素质量: 340.08816338
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N1Cc2c([nH]c3c2cccc3)CC1
• Canonical SMILES: O=C(c1scc2c1OCCO2)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C18H16N2O3S/c21-18(17-16-15(10-24-17)22-7-8-23-16)20-6-5-14-12(9-20)11-3-1-2-4-13(11)19-14/h1-4,10,19H,5-9H2
• InChIKey: ADXYIXPALYZLET-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}-1H,2H,3H,4H,5H-pyrido[4,3-b]indole
• IUPAC传统名: 2-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-1H,3H,4H,5H-pyrido[4,3-b]indole
• 别名: 2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylcarbonyl)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• Acid pKa: 15.514101
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2516754
• LogD (pH = 7.4): 2.2516754
• Log P: 2.2516754
• 摩尔折射率: 91.7737 cm^3
• 极化性: 35.71384 Å^3
• 极化表面积: 54.56 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: 3
• 质子供体: 1
• Log P: 3.24
• LOG S: -4.45
• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 1