3-(4-methoxy-3,5-dimethylbenzoyl)-1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperidine

• ChemBase编号: 691424
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c1(c2c(onc2C)ncn1)N1CC(C(=O)c2cc(c(c(c2)C)OC)C)CCC1
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)C1CCCN(C1)c1ncnc2c1c(C)no2
• InChI: InChI=1S/C21H24N4O3/c1-12-8-16(9-13(2)19(12)27-4)18(26)15-6-5-7-25(10-15)20-17-14(3)24-28-21(17)23-11-22-20/h8-9,11,15H,5-7,10H2,1-4H3
• InChIKey: PPKYIPZESZGYRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxy-3,5-dimethylbenzoyl)-1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperidine
• IUPAC传统名: 3-(4-methoxy-3,5-dimethylbenzoyl)-1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperidine
• 别名: (4-methoxy-3,5-dimethylphenyl)[1-(3-methylisoxazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]methanone

理论计算性质

JChem

• Acid pKa: 16.502758
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.4837558
• LogD (pH = 7.4): 3.486881
• Log P: 3.486921
• 摩尔折射率: 108.3688 cm^3
• 极化性: 40.312687 Å^3
• 极化表面积: 81.35 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: 6
• 质子供体: 0
• Log P: 2.8
• LOG S: -4.37
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 4