N-[2-(dimethylamino)ethyl]-N-methyl-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 825072
• 分子式: C13H23N3O2
• 平均质量: 253.34062
• 单一同位素质量: 253.17902699
• SMILES: c1(C(=O)N(CCN(C)C)C)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N(CCN(C)C)C)C
• InChI: InChI=1S/C13H23N3O2/c1-10(2)8-11-9-12(18-14-11)13(17)16(5)7-6-15(3)4/h9-10H,6-8H2,1-5H3
• InChIKey: VTHDIWJVZLFVFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-methyl-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-methyl-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-3-isobutyl-N-methyl-5-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.7167306
• LogD (pH = 7.4): 0.038588274
• Log P: 1.1379231
• 摩尔折射率: 72.6364 cm^3
• 极化性: 27.186584 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 0.12
• LOG S: -2.46
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6