(4-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-1,4-oxazepan-6-yl)methanol

• ChemBase编号: 375223
• 分子式: C13H18N4O3
• 平均质量: 278.30702
• 单一同位素质量: 278.13789046
• SMILES: c1(c2c(nc(n1)C)onc2C)N1CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)c1nc(C)nc2c1c(C)no2
• InChI: InChI=1S/C13H18N4O3/c1-8-11-12(14-9(2)15-13(11)20-16-8)17-3-4-19-7-10(5-17)6-18/h10,18H,3-7H2,1-2H3
• InChIKey: MYKLXCRNPGRTII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.357804
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.53028834
• LogD (pH = 7.4): 0.53039724
• Log P: 0.5303986
• 摩尔折射率: 74.3268 cm^3
• 极化性: 27.749525 Å^3
• 极化表面积: 84.51 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: 6
• 质子供体: 1
• Log P: -1.68
• LOG S: 0.2
• 极化表面积: 84.51 Å^2
• 可自由旋转的化学键: 2