N-[(1,1-dioxo-1λ6-thiolan-3-yl)methyl]-2,7-dimethylquinoline-4-carboxamide

• ChemBase编号: 360895
• 分子式: C17H20N2O3S
• 平均质量: 332.4173
• 单一同位素质量: 332.11946351
• SMILES: S1(=O)(=O)CC(CNC(=O)c2c3c(nc(c2)C)cc(cc3)C)CC1
• Canonical SMILES: Cc1ccc2c(c1)nc(cc2C(=O)NCC1CCS(=O)(=O)C1)C
• InChI: InChI=1S/C17H20N2O3S/c1-11-3-4-14-15(8-12(2)19-16(14)7-11)17(20)18-9-13-5-6-23(21,22)10-13/h3-4,7-8,13H,5-6,9-10H2,1-2H3,(H,18,20)
• InChIKey: UIVKTYNTMPMFHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-2,7-dimethylquinoline-4-carboxamide
• IUPAC传统名: N-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-2,7-dimethylquinoline-4-carboxamide
• 别名: N-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-2,7-dimethylquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.148527
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7373165
• LogD (pH = 7.4): 0.747509
• Log P: 0.74764055
• 摩尔折射率: 89.5353 cm^3
• 极化性: 35.955456 Å^3
• 极化表面积: 76.13 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: 1
• Log P: 0.8
• LOG S: -2.31
• 极化表面积: 76.13 Å^2
• 可自由旋转的化学键: 3