2-(2,5-dimethylphenoxy)-N-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}propanamide

• ChemBase编号: 697103
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: n1oc(cc1CNC(=O)C(Oc1c(ccc(c1)C)C)C)C(C)C
• Canonical SMILES: O=C(C(Oc1cc(C)ccc1C)C)NCc1noc(c1)C(C)C
• InChI: InChI=1S/C18H24N2O3/c1-11(2)16-9-15(20-23-16)10-19-18(21)14(5)22-17-8-12(3)6-7-13(17)4/h6-9,11,14H,10H2,1-5H3,(H,19,21)
• InChIKey: HDURPVJPHXSYJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethylphenoxy)-N-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}propanamide
• IUPAC传统名: 2-(2,5-dimethylphenoxy)-N-[(5-isopropyl-1,2-oxazol-3-yl)methyl]propanamide
• 别名: 2-(2,5-dimethylphenoxy)-N-[(5-isopropylisoxazol-3-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 12.912284
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5634444
• LogD (pH = 7.4): 3.5634441
• Log P: 3.5634453
• 摩尔折射率: 89.5787 cm^3
• 极化性: 34.134 Å^3
• 极化表面积: 64.36 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: 3.19
• LOG S: -4.23
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 6