2-(dimethyl-1,2-oxazol-4-yl)-1-[3-(6-methoxynaphthalene-2-carbonyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 339536
• 分子式: C24H26N2O4
• 平均质量: 406.47424
• 单一同位素质量: 406.18925732
• SMILES: c1(CC(=O)N2CC(C(=O)c3cc4c(cc(cc4)OC)cc3)CCC2)c(onc1C)C
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C(=O)C1CCCN(C1)C(=O)Cc1c(C)noc1C
• InChI: InChI=1S/C24H26N2O4/c1-15-22(16(2)30-25-15)13-23(27)26-10-4-5-20(14-26)24(28)19-7-6-18-12-21(29-3)9-8-17(18)11-19/h6-9,11-12,20H,4-5,10,13-14H2,1-3H3
• InChIKey: MGPHMWHBVKRDSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-1-[3-(6-methoxynaphthalene-2-carbonyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-1-[3-(6-methoxynaphthalene-2-carbonyl)piperidin-1-yl]ethanone
• 别名: {1-[(3,5-dimethyl-4-isoxazolyl)acetyl]-3-piperidinyl}(6-methoxy-2-naphthyl)methanone

理论计算性质

JChem

• Acid pKa: 16.320864
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7618957
• LogD (pH = 7.4): 2.7619426
• Log P: 2.761943
• 摩尔折射率: 115.1228 cm^3
• 极化性: 44.70902 Å^3
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.29
• LOG S: -4.3
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 4