N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-3-(3-hydroxy-3-methylbutyl)benzamide

• ChemBase编号: 818697
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: n1oc(c(c1C)CCCNC(=O)c1cc(CCC(O)(C)C)ccc1)C
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NCCCc1c(C)noc1C
• InChI: InChI=1S/C20H28N2O3/c1-14-18(15(2)25-22-14)9-6-12-21-19(23)17-8-5-7-16(13-17)10-11-20(3,4)24/h5,7-8,13,24H,6,9-12H2,1-4H3,(H,21,23)
• InChIKey: JOPWXMDVAQCWRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-3-(3-hydroxy-3-methylbutyl)benzamide
• IUPAC传统名: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-3-(3-hydroxy-3-methylbutyl)benzamide
• 别名: N-[3-(3,5-dimethyl-4-isoxazolyl)propyl]-3-(3-hydroxy-3-methylbutyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.889052
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8637195
• LogD (pH = 7.4): 2.863773
• Log P: 2.8637738
• 摩尔折射率: 100.4138 cm^3
• 极化性: 37.53762 Å^3
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.62
• LOG S: -3.95
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 8