2-[5-(oxolan-2-yl)thiophene-2-carbonyl]-1H,2H,3H,4H,5H-pyrido[4,3-b]indole

• ChemBase编号: 519769
• 分子式: C20H20N2O2S
• 平均质量: 352.45
• 单一同位素质量: 352.12454889
• SMILES: c12c([nH]c3c2cccc3)CCN(C(=O)c2sc(cc2)C2OCCC2)C1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C20H20N2O2S/c23-20(19-8-7-18(25-19)17-6-3-11-24-17)22-10-9-16-14(12-22)13-4-1-2-5-15(13)21-16/h1-2,4-5,7-8,17,21H,3,6,9-12H2
• InChIKey: UWPGCWZPXOTVPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(oxolan-2-yl)thiophene-2-carbonyl]-1H,2H,3H,4H,5H-pyrido[4,3-b]indole
• IUPAC传统名: 2-[5-(oxolan-2-yl)thiophene-2-carbonyl]-1H,3H,4H,5H-pyrido[4,3-b]indole
• 别名: 2-{[5-(tetrahydro-2-furanyl)-2-thienyl]carbonyl}-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: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2123237
• LogD (pH = 7.4): 3.2123237
• Log P: 3.2123237
• 摩尔折射率: 99.3787 cm^3
• 极化性: 38.740456 Å^3
• 极化表面积: 45.33 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: 2.53
• LOG S: -3.93
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 2