3-(dimethyl-1,2-oxazol-4-yl)-1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]propan-1-one

• ChemBase编号: 605589
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(c(onc1C)C)CCC(=O)N1CCN(c2cc(nc(c2)C)C)CC1
• Canonical SMILES: Cc1nc(C)cc(c1)N1CCN(CC1)C(=O)CCc1c(C)noc1C
• InChI: InChI=1S/C19H26N4O2/c1-13-11-17(12-14(2)20-13)22-7-9-23(10-8-22)19(24)6-5-18-15(3)21-25-16(18)4/h11-12H,5-10H2,1-4H3
• InChIKey: XNMPRIYIRUCMMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-4-yl)-1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-(dimethyl-1,2-oxazol-4-yl)-1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]propan-1-one
• 别名: 1-[3-(3,5-dimethyl-4-isoxazolyl)propanoyl]-4-(2,6-dimethyl-4-pyridinyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7367006
• LogD (pH = 7.4): -0.43731758
• Log P: 1.1747569
• 摩尔折射率: 98.3401 cm^3
• 极化性: 36.57865 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.87
• LOG S: -3.29
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4