4-(2,6,8-trimethylquinoline-4-carbonyl)-1λ6-thiomorpholine-1,1-dione

• ChemBase编号: 562956
• 分子式: C17H20N2O3S
• 平均质量: 332.4173
• 单一同位素质量: 332.11946351
• SMILES: S1(=O)(=O)CCN(C(=O)c2c3c(nc(c2)C)c(cc(c3)C)C)CC1
• Canonical SMILES: Cc1cc(C)c2c(c1)c(cc(n2)C)C(=O)N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C17H20N2O3S/c1-11-8-12(2)16-14(9-11)15(10-13(3)18-16)17(20)19-4-6-23(21,22)7-5-19/h8-10H,4-7H2,1-3H3
• InChIKey: DAHYLZUIMYTQJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,6,8-trimethylquinoline-4-carbonyl)-1λ^6-thiomorpholine-1,1-dione
• IUPAC传统名: 4-(2,6,8-trimethylquinoline-4-carbonyl)-1λ^6-thiomorpholine-1,1-dione
• 别名: 4-[(1,1-dioxido-4-thiomorpholinyl)carbonyl]-2,6,8-trimethylquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2424179
• LogD (pH = 7.4): 1.2473987
• Log P: 1.2474626
• 摩尔折射率: 89.1268 cm^3
• 极化性: 35.878853 Å^3
• 极化表面积: 67.34 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: 0.53
• LOG S: -2.08
• 极化表面积: 67.34 Å^2
• 可自由旋转的化学键: 1