5-(morpholin-4-ylmethyl)-N-[2-(1,3-thiazol-2-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 478235
• 分子式: C14H18N4O3S
• 平均质量: 322.38272
• 单一同位素质量: 322.10996146
• SMILES: c1(noc(c1)CN1CCOCC1)C(=O)NCCc1nccs1
• Canonical SMILES: O=C(c1noc(c1)CN1CCOCC1)NCCc1nccs1
• InChI: InChI=1S/C14H18N4O3S/c19-14(16-2-1-13-15-3-8-22-13)12-9-11(21-17-12)10-18-4-6-20-7-5-18/h3,8-9H,1-2,4-7,10H2,(H,16,19)
• InChIKey: QKJHRJJDZCBLOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(morpholin-4-ylmethyl)-N-[2-(1,3-thiazol-2-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(morpholin-4-ylmethyl)-N-[2-(1,3-thiazol-2-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-(morpholin-4-ylmethyl)-N-[2-(1,3-thiazol-2-yl)ethyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.211943
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.036990896
• LogD (pH = 7.4): 0.13166082
• Log P: 0.13430043
• 摩尔折射率: 82.4452 cm^3
• 极化性: 31.02457 Å^3
• 极化表面积: 80.49 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: 6
• 质子供体: 1
• Log P: -1.13
• LOG S: -1.9
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 6