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

• ChemBase编号: 586067
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: c1(cc(no1)CNC(=O)c1cc(CCC(O)(C)C)ccc1)C1CC1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NCc1noc(c1)C1CC1
• InChI: InChI=1S/C19H24N2O3/c1-19(2,23)9-8-13-4-3-5-15(10-13)18(22)20-12-16-11-17(24-21-16)14-6-7-14/h3-5,10-11,14,23H,6-9,12H2,1-2H3,(H,20,22)
• InChIKey: IDIIESHZEGKGSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.664142
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.504414
• LogD (pH = 7.4): 2.504415
• Log P: 2.504415
• 摩尔折射率: 93.1375 cm^3
• 极化性: 35.051838 Å^3
• 极化表面积: 75.36 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: 2.22
• LOG S: -3.49
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 7