3-[2-(2-phenylquinazolin-4-yl)ethyl]-1λ6-thiolane-1,1-dione

• ChemBase编号: 381828
• 分子式: C20H20N2O2S
• 平均质量: 352.45
• 单一同位素质量: 352.12454889
• SMILES: S1(=O)(=O)CC(CCc2nc(nc3c2cccc3)c2ccccc2)CC1
• Canonical SMILES: O=S1(=O)CCC(C1)CCc1nc(nc2c1cccc2)c1ccccc1
• InChI: InChI=1S/C20H20N2O2S/c23-25(24)13-12-15(14-25)10-11-19-17-8-4-5-9-18(17)21-20(22-19)16-6-2-1-3-7-16/h1-9,15H,10-14H2
• InChIKey: DTOKSLZHZHWXEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2-phenylquinazolin-4-yl)ethyl]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[2-(2-phenylquinazolin-4-yl)ethyl]-1λ^6-thiolane-1,1-dione
• 别名: 4-[2-(1,1-dioxidotetrahydro-3-thienyl)ethyl]-2-phenylquinazoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5593624
• LogD (pH = 7.4): 3.5603364
• Log P: 3.5603487
• 摩尔折射率: 109.4064 cm^3
• 极化性: 40.770123 Å^3
• 极化表面积: 59.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.83
• LOG S: -4.19
• 极化表面积: 59.92 Å^2
• 可自由旋转的化学键: 4