N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3-(3-hydroxy-3-methylbutyl)-N-methylbenzamide

• ChemBase编号: 611740
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: C(=O)(N(Cc1onc(c1)CC)C)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: CCc1noc(c1)CN(C(=O)c1cccc(c1)CCC(O)(C)C)C
• InChI: InChI=1S/C19H26N2O3/c1-5-16-12-17(24-20-16)13-21(4)18(22)15-8-6-7-14(11-15)9-10-19(2,3)23/h6-8,11-12,23H,5,9-10,13H2,1-4H3
• InChIKey: LKRBJGDXXYMQEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3-(3-hydroxy-3-methylbutyl)-N-methylbenzamide
• IUPAC传统名: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3-(3-hydroxy-3-methylbutyl)-N-methylbenzamide
• 别名: N-[(3-ethyl-5-isoxazolyl)methyl]-3-(3-hydroxy-3-methylbutyl)-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 15.385123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7751923
• LogD (pH = 7.4): 2.7751956
• Log P: 2.7751956
• 摩尔折射率: 95.3092 cm^3
• 极化性: 35.77348 Å^3
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.42
• LOG S: -2.82
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 7