N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-2-[(isoquinolin-5-yloxy)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 636041
• 分子式: C18H15N3O5S
• 平均质量: 385.3938
• 单一同位素质量: 385.0732416
• SMILES: S1(=O)(=O)CC(NC(=O)c2nc(oc2)COc2c3c(cncc3)ccc2)C=C1
• Canonical SMILES: O=C(c1coc(n1)COc1cccc2c1ccnc2)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C18H15N3O5S/c22-18(20-13-5-7-27(23,24)11-13)15-9-26-17(21-15)10-25-16-3-1-2-12-8-19-6-4-14(12)16/h1-9,13H,10-11H2,(H,20,22)
• InChIKey: IUVYXYJZJQMDLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-2-[(isoquinolin-5-yloxy)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-2-[(isoquinolin-5-yloxy)methyl]-1,3-oxazole-4-carboxamide
• 别名: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-2-[(isoquinolin-5-yloxy)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.326684
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.15832262
• LogD (pH = 7.4): -0.11723596
• Log P: -0.1166751
• 摩尔折射率: 95.5277 cm^3
• 极化性: 38.484905 Å^3
• 极化表面积: 111.39 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: 7
• 质子供体: 1
• Log P: -0.99
• LOG S: -2.47
• 极化表面积: 111.39 Å^2
• 可自由旋转的化学键: 5