2-{[(1,1-dioxo-1λ6-thiolan-3-yl)(ethyl)amino]methyl}-4-hydroxyquinoline-6-carboxamide

• ChemBase编号: 776665
• 分子式: C17H21N3O4S
• 平均质量: 363.43134
• 单一同位素质量: 363.12527717
• SMILES: S1(=O)(=O)CC(N(Cc2nc3c(cc(C(=O)N)cc3)c(c2)O)CC)CC1
• Canonical SMILES: CCN(C1CCS(=O)(=O)C1)Cc1cc(O)c2c(n1)ccc(c2)C(=O)N
• InChI: InChI=1S/C17H21N3O4S/c1-2-20(13-5-6-25(23,24)10-13)9-12-8-16(21)14-7-11(17(18)22)3-4-15(14)19-12/h3-4,7-8,13H,2,5-6,9-10H2,1H3,(H2,18,22)(H,19,21)
• InChIKey: AAFJKELBWDIOBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1,1-dioxo-1λ^6-thiolan-3-yl)(ethyl)amino]methyl}-4-hydroxyquinoline-6-carboxamide
• IUPAC传统名: 2-{[(1,1-dioxo-1λ^6-thiolan-3-yl)(ethyl)amino]methyl}-4-hydroxyquinoline-6-carboxamide
• 别名: 2-{[(1,1-dioxidotetrahydro-3-thienyl)(ethyl)amino]methyl}-4-hydroxyquinoline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 9.592896
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.41530427
• LogD (pH = 7.4): -0.16986485
• Log P: -0.16226433
• 摩尔折射率: 94.3587 cm^3
• 极化性: 38.2475 Å^3
• 极化表面积: 113.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.27
• LOG S: -3.39
• 极化表面积: 113.59 Å^2
• 可自由旋转的化学键: 5