N-methyl-3-(2-methylpropyl)-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1,2-oxazole-5-carboxamide

• ChemBase编号: 786533
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: c1(C(=O)N(Cc2cc(no2)c2ccccc2)C)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N(Cc1onc(c1)c1ccccc1)C)C
• InChI: InChI=1S/C19H21N3O3/c1-13(2)9-15-10-18(25-20-15)19(23)22(3)12-16-11-17(21-24-16)14-7-5-4-6-8-14/h4-8,10-11,13H,9,12H2,1-3H3
• InChIKey: VWXSWMSLTXWIBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1613727
• LogD (pH = 7.4): 3.1613739
• Log P: 3.1613739
• 摩尔折射率: 95.3136 cm^3
• 极化性: 36.64655 Å^3
• 极化表面积: 72.37 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: 5
• 质子供体: 0
• Log P: 1.21
• LOG S: -2.71
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 6