N-[(1,1-dioxo-1λ6-thiolan-3-yl)methyl]-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 412523
• 分子式: C19H19N3O5S
• 平均质量: 401.43626
• 单一同位素质量: 401.10454172
• SMILES: S1(=O)(=O)CC(CNC(=O)c2nc(oc2)COc2c3ncccc3ccc2)CC1
• Canonical SMILES: O=C(c1coc(n1)COc1cccc2c1nccc2)NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C19H19N3O5S/c23-19(21-9-13-6-8-28(24,25)12-13)15-10-27-17(22-15)11-26-16-5-1-3-14-4-2-7-20-18(14)16/h1-5,7,10,13H,6,8-9,11-12H2,(H,21,23)
• InChIKey: GGBCYQSOKJYEMR-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-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide
• 别名: N-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.213785
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.06963429
• LogD (pH = 7.4): 0.07054145
• Log P: 0.07055901
• 摩尔折射率: 100.6428 cm^3
• 极化性: 40.571915 Å^3
• 极化表面积: 111.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -1.2
• LOG S: -2.41
• 极化表面积: 111.39 Å^2
• 可自由旋转的化学键: 6