N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-4-(3-hydroxy-3-methylbutyl)benzamide

• ChemBase编号: 465664
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: N1=C(CC(O1)CNC(=O)c1ccc(cc1)CCC(O)(C)C)CC
• Canonical SMILES: CCC1=NOC(C1)CNC(=O)c1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C18H26N2O3/c1-4-15-11-16(23-20-15)12-19-17(21)14-7-5-13(6-8-14)9-10-18(2,3)22/h5-8,16,22H,4,9-12H2,1-3H3,(H,19,21)
• InChIKey: YTGGETCORPXGCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.959646
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7227273
• LogD (pH = 7.4): 2.7313232
• Log P: 2.731434
• 摩尔折射率: 90.2292 cm^3
• 极化性: 34.65302 Å^3
• 极化表面积: 70.92 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: 2
• Log P: 2.54
• LOG S: -3.69
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 7