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

• ChemBase编号: 346919
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: C(=O)(N(Cc1noc(c1)C)C)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: Cc1onc(c1)CN(C(=O)c1cccc(c1)CCC(O)(C)C)C
• InChI: InChI=1S/C18H24N2O3/c1-13-10-16(19-23-13)12-20(4)17(21)15-7-5-6-14(11-15)8-9-18(2,3)22/h5-7,10-11,22H,8-9,12H2,1-4H3
• InChIKey: JXWPVJUPAIHQPV-UHFFFAOYSA-N

名称和登记号

名称

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

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): 2.3043203
• LogD (pH = 7.4): 2.3043218
• Log P: 2.3043218
• 摩尔折射率: 90.8408 cm^3
• 极化性: 33.93779 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: 0.89
• LOG S: -2.27
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 6