N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 316027
• 分子式: C18H15N5O3S
• 平均质量: 381.4084
• 单一同位素质量: 381.08956037
• SMILES: c1(nc(oc1)COc1c2ncccc2ccc1)C(=O)NCc1c(nns1)C
• Canonical SMILES: O=C(c1coc(n1)COc1cccc2c1nccc2)NCc1snnc1C
• InChI: InChI=1S/C18H15N5O3S/c1-11-15(27-23-22-11)8-20-18(24)13-9-26-16(21-13)10-25-14-6-2-4-12-5-3-7-19-17(12)14/h2-7,9H,8,10H2,1H3,(H,20,24)
• InChIKey: XZEYTLVNLIGVTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide
• 别名: N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.952987
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7490215
• LogD (pH = 7.4): 1.7499248
• Log P: 1.7499472
• 摩尔折射率: 97.9808 cm^3
• 极化性: 38.043613 Å^3
• 极化表面积: 103.03 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: 0.88
• LOG S: -2.73
• 极化表面积: 103.03 Å^2
• 可自由旋转的化学键: 6