1-{dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-4-phenylazepane

• ChemBase编号: 546223
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c12c(nc(nc1N1CCC(c3ccccc3)CCC1)C)oc(n2)C
• Canonical SMILES: Cc1nc(N2CCCC(CC2)c2ccccc2)c2c(n1)oc(n2)C
• InChI: InChI=1S/C19H22N4O/c1-13-20-18(17-19(21-13)24-14(2)22-17)23-11-6-9-16(10-12-23)15-7-4-3-5-8-15/h3-5,7-8,16H,6,9-12H2,1-2H3
• InChIKey: FBPGWKAQAOGIGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-4-phenylazepane
• IUPAC传统名: 1-{dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-4-phenylazepane
• 别名: 2,5-dimethyl-7-(4-phenylazepan-1-yl)[1,3]oxazolo[5,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.108582
• LogD (pH = 7.4): 4.1085873
• Log P: 4.1085873
• 摩尔折射率: 94.5338 cm^3
• 极化性: 35.884853 Å^3
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.4
• LOG S: -6.19
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 2