1-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-4-(3-phenylpropyl)-1,4-diazepane

• ChemBase编号: 639625
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c1(c2c(nc(n1)C)onc2C)N1CCN(CCC1)CCCc1ccccc1
• Canonical SMILES: Cc1nc2onc(c2c(n1)N1CCCN(CC1)CCCc1ccccc1)C
• InChI: InChI=1S/C21H27N5O/c1-16-19-20(22-17(2)23-21(19)27-24-16)26-13-7-12-25(14-15-26)11-6-10-18-8-4-3-5-9-18/h3-5,8-9H,6-7,10-15H2,1-2H3
• InChIKey: VYIJVPMFVKGCRW-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-(3-phenylpropyl)-1,4-diazepane
• IUPAC传统名: 1-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-4-(3-phenylpropyl)-1,4-diazepane
• 别名: 3,6-dimethyl-4-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]isoxazolo[5,4-d]pyrimidine

理论计算性质

JChem

• 摩尔折射率: 109.2867 cm^3
• 极化性: 41.099987 Å^3
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.43275705
• LogD (pH = 7.4): 1.9831109
• Log P: 3.817412

Provided by Chembridge

• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 2.29
• LOG S: -2.81