N-(1,1-dioxo-1λ6-thiolan-3-yl)-N-ethyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase编号: 843805
• 分子式: C16H22N2O4S
• 平均质量: 338.42188
• 单一同位素质量: 338.13002819
• SMILES: c1(C(=O)N(C2CS(=O)(=O)CC2)CC)c(=O)[nH]c2c(c1)CCCC2
• Canonical SMILES: CCN(C(=O)c1cc2CCCCc2[nH]c1=O)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C16H22N2O4S/c1-2-18(12-7-8-23(21,22)10-12)16(20)13-9-11-5-3-4-6-14(11)17-15(13)19/h9,12H,2-8,10H2,1H3,(H,17,19)
• InChIKey: FZBBAEPZHRKKSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• 别名: N-(1,1-dioxidotetrahydro-3-thienyl)-N-ethyl-2-oxo-1,2,5,6,7,8-hexahydro-3-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.9633875
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.66979694
• LogD (pH = 7.4): -0.66989994
• Log P: -0.6697948
• 摩尔折射率: 88.4587 cm^3
• 极化性: 34.182407 Å^3
• 极化表面积: 83.55 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: -0.63
• LOG S: -2.44
• 极化表面积: 87.31 Å^2
• 可自由旋转的化学键: 3