N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-5-(propan-2-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 400356
• 分子式: C14H19N3O3
• 平均质量: 277.31896
• 单一同位素质量: 277.14264148
• SMILES: c1(noc(c1)C(C)C)C(=O)N(Cc1c(onc1C)C)C
• Canonical SMILES: CC(c1onc(c1)C(=O)N(Cc1c(C)noc1C)C)C
• InChI: InChI=1S/C14H19N3O3/c1-8(2)13-6-12(16-20-13)14(18)17(5)7-11-9(3)15-19-10(11)4/h6,8H,7H2,1-5H3
• InChIKey: UFDWQHFRIFOBIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-5-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-5-isopropyl-N-methyl-1,2-oxazole-3-carboxamide
• 别名: N-[(3,5-dimethyl-4-isoxazolyl)methyl]-5-isopropyl-N-methyl-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.528598
• LogD (pH = 7.4): 1.52864
• Log P: 1.5286405
• 摩尔折射率: 75.9409 cm^3
• 极化性: 27.462523 Å^3
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.19
• LOG S: -2.69
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 4