3-(dimethyl-1,2-oxazol-4-yl)-1-[3-(naphthalene-1-carbonyl)piperidin-1-yl]propan-1-one

• ChemBase编号: 389211
• 分子式: C24H26N2O3
• 平均质量: 390.47484
• 单一同位素质量: 390.1943427
• SMILES: c1(c(onc1C)C)CCC(=O)N1CC(C(=O)c2c3c(ccc2)cccc3)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1cccc2c1cccc2)CCc1c(C)noc1C
• InChI: InChI=1S/C24H26N2O3/c1-16-20(17(2)29-25-16)12-13-23(27)26-14-6-9-19(15-26)24(28)22-11-5-8-18-7-3-4-10-21(18)22/h3-5,7-8,10-11,19H,6,9,12-15H2,1-2H3
• InChIKey: JYERFRWTFSJYDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-4-yl)-1-[3-(naphthalene-1-carbonyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(dimethyl-1,2-oxazol-4-yl)-1-[3-(naphthalene-1-carbonyl)piperidin-1-yl]propan-1-one
• 别名: {1-[3-(3,5-dimethyl-4-isoxazolyl)propanoyl]-3-piperidinyl}(1-naphthyl)methanone

理论计算性质

JChem

• Acid pKa: 16.181063
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.364129
• LogD (pH = 7.4): 3.3641825
• Log P: 3.3641832
• 摩尔折射率: 113.2606 cm^3
• 极化性: 44.043518 Å^3
• 极化表面积: 63.41 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: 4
• 质子供体: 0
• Log P: 2.78
• LOG S: -4.59
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 5