3-[(2-phenylquinazolin-4-yl)methyl]-1λ6-thiane-1,1-dione

• ChemBase编号: 434704
• 分子式: C20H20N2O2S
• 平均质量: 352.45
• 单一同位素质量: 352.12454889
• SMILES: S1(=O)(=O)CC(Cc2nc(nc3c2cccc3)c2ccccc2)CCC1
• Canonical SMILES: O=S1(=O)CCCC(C1)Cc1nc(nc2c1cccc2)c1ccccc1
• InChI: InChI=1S/C20H20N2O2S/c23-25(24)12-6-7-15(14-25)13-19-17-10-4-5-11-18(17)21-20(22-19)16-8-2-1-3-9-16/h1-5,8-11,15H,6-7,12-14H2
• InChIKey: NJRHTWXEOCVYFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-phenylquinazolin-4-yl)methyl]-1λ^6-thiane-1,1-dione
• IUPAC传统名: 3-[(2-phenylquinazolin-4-yl)methyl]-1λ^6-thiane-1,1-dione
• 别名: 4-[(1,1-dioxidotetrahydro-2H-thiopyran-3-yl)methyl]-2-phenylquinazoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5602567
• LogD (pH = 7.4): 3.5603476
• Log P: 3.5603487
• 摩尔折射率: 109.4064 cm^3
• 极化性: 40.851532 Å^3
• 极化表面积: 59.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.91
• LOG S: -4.25
• 极化表面积: 59.92 Å^2
• 可自由旋转的化学键: 3