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

• ChemBase编号: 767382
• 分子式: C16H22N4O3S
• 平均质量: 350.43588
• 单一同位素质量: 350.14126158
• SMILES: c1(noc(c1)CN1CCOCC1)C(=O)NCCc1nc(c(s1)C)C
• Canonical SMILES: O=C(c1noc(c1)CN1CCOCC1)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C16H22N4O3S/c1-11-12(2)24-15(18-11)3-4-17-16(21)14-9-13(23-19-14)10-20-5-7-22-8-6-20/h9H,3-8,10H2,1-2H3,(H,17,21)
• InChIKey: XHIURKBHTDRFDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-5-(morpholin-4-ylmethyl)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): 0.739455
• LogD (pH = 7.4): 0.9088819
• Log P: 0.9115314
• 摩尔折射率: 92.093 cm^3
• 极化性: 34.52084 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: -0.21
• LOG S: -2.89
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 6