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

• ChemBase编号: 533385
• 分子式: C19H17N5O3S2
• 平均质量: 427.49998
• 单一同位素质量: 427.07728143
• SMILES: c1(noc(c1)COc1c2c(cncc2)ccc1)C(=O)NCCSc1sc(nn1)C
• Canonical SMILES: Cc1nnc(s1)SCCNC(=O)c1noc(c1)COc1cccc2c1ccnc2
• InChI: InChI=1S/C19H17N5O3S2/c1-12-22-23-19(29-12)28-8-7-21-18(25)16-9-14(27-24-16)11-26-17-4-2-3-13-10-20-6-5-15(13)17/h2-6,9-10H,7-8,11H2,1H3,(H,21,25)
• InChIKey: FJVNCEODTTVAIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.170481
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7672336
• LogD (pH = 7.4): 1.8086116
• Log P: 1.8091786
• 摩尔折射率: 112.646 cm^3
• 极化性: 42.947094 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: 1.73
• LOG S: -6.17
• 极化表面积: 103.03 Å^2
• 可自由旋转的化学键: 8