3-{2-[4-(dimethyl-1,3-thiazol-4-yl)phenyl]ethyl}-1λ6-thiolane-1,1-dione

• ChemBase编号: 398808
• 分子式: C17H21NO2S2
• 平均质量: 335.48414
• 单一同位素质量: 335.10137092
• SMILES: S1(=O)(=O)CC(CC1)CCc1ccc(c2nc(sc2C)C)cc1
• Canonical SMILES: Cc1sc(c(n1)c1ccc(cc1)CCC1CCS(=O)(=O)C1)C
• InChI: InChI=1S/C17H21NO2S2/c1-12-17(18-13(2)21-12)16-7-5-14(6-8-16)3-4-15-9-10-22(19,20)11-15/h5-8,15H,3-4,9-11H2,1-2H3
• InChIKey: ZFNWNFSXQVJGDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(dimethyl-1,3-thiazol-4-yl)phenyl]ethyl}-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-{2-[4-(dimethyl-1,3-thiazol-4-yl)phenyl]ethyl}-1λ^6-thiolane-1,1-dione
• 别名: 4-{4-[2-(1,1-dioxidotetrahydro-3-thienyl)ethyl]phenyl}-2,5-dimethyl-1,3-thiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2561116
• LogD (pH = 7.4): 3.2578895
• Log P: 3.2579124
• 摩尔折射率: 91.1462 cm^3
• 极化性: 36.979042 Å^3
• 极化表面积: 47.03 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: 3
• 质子供体: 0
• Log P: 2.81
• LOG S: -4.05
• 极化表面积: 47.03 Å^2
• 可自由旋转的化学键: 4