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

• ChemBase编号: 500376
• 分子式: C19H17N5O3S2
• 平均质量: 427.49998
• 单一同位素质量: 427.07728143
• SMILES: c1(noc(c1)COc1c2ncccc2ccc1)C(=O)NCCSc1sc(nn1)C
• Canonical SMILES: Cc1nnc(s1)SCCNC(=O)c1noc(c1)COc1cccc2c1nccc2
• InChI: InChI=1S/C19H17N5O3S2/c1-12-22-23-19(29-12)28-9-8-21-18(25)15-10-14(27-24-15)11-26-16-6-2-4-13-5-3-7-20-17(13)16/h2-7,10H,8-9,11H2,1H3,(H,21,25)
• InChIKey: ODOBNFMYWAEIDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.170478
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1940947
• LogD (pH = 7.4): 2.1950107
• Log P: 2.195029
• 摩尔折射率: 112.274 cm^3
• 极化性: 42.954056 Å^3
• 极化表面积: 103.03 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.94
• LOG S: -6.35
• 极化表面积: 103.03 Å^2
• 可自由旋转的化学键: 8