1-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-4-(4-methoxybenzoyl)piperazine

• ChemBase编号: 718016
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(c2c(nc(n1)C)onc2C)N1CCN(C(=O)c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCN(CC1)c1nc(C)nc2c1c(C)no2
• InChI: InChI=1S/C19H21N5O3/c1-12-16-17(20-13(2)21-18(16)27-22-12)23-8-10-24(11-9-23)19(25)14-4-6-15(26-3)7-5-14/h4-7H,8-11H2,1-3H3
• InChIKey: IJNUCQBPFCMSNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-4-(4-methoxybenzoyl)piperazine
• IUPAC传统名: 1-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-4-(4-methoxybenzoyl)piperazine
• 别名: 4-[4-(4-methoxybenzoyl)-1-piperazinyl]-3,6-dimethylisoxazolo[5,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.170488
• LogD (pH = 7.4): 2.1705976
• Log P: 2.170599
• 摩尔折射率: 101.8576 cm^3
• 极化性: 37.667248 Å^3
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.17
• LOG S: -3.04
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 3