3-(7,8-dimethyl-4-oxo-3,4-dihydroquinazolin-3-yl)-1λ6-thiolane-1,1-dione

• ChemBase编号: 495758
• 分子式: C14H16N2O3S
• 平均质量: 292.35344
• 单一同位素质量: 292.08816338
• SMILES: n1(c(=O)c2c(nc1)c(c(cc2)C)C)C1CS(=O)(=O)CC1
• Canonical SMILES: Cc1ccc2c(c1C)ncn(c2=O)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C14H16N2O3S/c1-9-3-4-12-13(10(9)2)15-8-16(14(12)17)11-5-6-20(18,19)7-11/h3-4,8,11H,5-7H2,1-2H3
• InChIKey: YQOUQGGQTMSZAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(7,8-dimethyl-4-oxo-3,4-dihydroquinazolin-3-yl)-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-(7,8-dimethyl-4-oxoquinazolin-3-yl)-1λ^6-thiolane-1,1-dione
• 别名: 3-(1,1-dioxidotetrahydro-3-thienyl)-7,8-dimethylquinazolin-4(3H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.75472695
• LogD (pH = 7.4): 0.75533646
• Log P: 0.7553443
• 摩尔折射率: 78.4295 cm^3
• 极化性: 29.367216 Å^3
• 极化表面积: 66.81 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: 0
• Log P: -0.01
• LOG S: -2.63
• 极化表面积: 69.03 Å^2
• 可自由旋转的化学键: 1