4-(3-hydroxy-3-methylbutyl)-N-methyl-N-(1,2-oxazol-5-ylmethyl)benzamide

• ChemBase编号: 725203
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: C(=O)(N(Cc1oncc1)C)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: CN(C(=O)c1ccc(cc1)CCC(O)(C)C)Cc1ccno1
• InChI: InChI=1S/C17H22N2O3/c1-17(2,21)10-8-13-4-6-14(7-5-13)16(20)19(3)12-15-9-11-18-22-15/h4-7,9,11,21H,8,10,12H2,1-3H3
• InChIKey: QDWYHMMGBPPFQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-hydroxy-3-methylbutyl)-N-methyl-N-(1,2-oxazol-5-ylmethyl)benzamide
• IUPAC传统名: 4-(3-hydroxy-3-methylbutyl)-N-methyl-N-(1,2-oxazol-5-ylmethyl)benzamide
• 别名: 4-(3-hydroxy-3-methylbutyl)-N-(5-isoxazolylmethyl)-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9432893
• LogD (pH = 7.4): 1.9432896
• Log P: 1.9432896
• 摩尔折射率: 86.0908 cm^3
• 极化性: 32.176292 Å^3
• 极化表面积: 66.57 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: 1
• Log P: 0.43
• LOG S: -1.77
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 6