N-methyl-N-(3-methylbutan-2-yl)-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 608002
• 分子式: C15H25N3O3
• 平均质量: 295.3773
• 单一同位素质量: 295.18959168
• SMILES: c1(C(=O)N(C(C(C)C)C)C)noc(c1)CN1CCOCC1
• Canonical SMILES: CC(C(N(C(=O)c1noc(c1)CN1CCOCC1)C)C)C
• InChI: InChI=1S/C15H25N3O3/c1-11(2)12(3)17(4)15(19)14-9-13(21-16-14)10-18-5-7-20-8-6-18/h9,11-12H,5-8,10H2,1-4H3
• InChIKey: VWNOBCMUAMULNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(3-methylbutan-2-yl)-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-methyl-N-(3-methylbutan-2-yl)-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: N-(1,2-dimethylpropyl)-N-methyl-5-(morpholin-4-ylmethyl)isoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.154793
• LogD (pH = 7.4): 1.3227862
• Log P: 1.3254097
• 摩尔折射率: 81.6575 cm^3
• 极化性: 30.930805 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.99
• LOG S: -1.82
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5