2-methoxy-1-(4-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-1,4-diazepan-1-yl)ethan-1-one

• ChemBase编号: 519861
• 分子式: C14H19N5O3
• 平均质量: 305.33236
• 单一同位素质量: 305.14878949
• SMILES: c12c(N3CCN(C(=O)COC)CCC3)ncnc1onc2C
• Canonical SMILES: COCC(=O)N1CCCN(CC1)c1ncnc2c1c(C)no2
• InChI: InChI=1S/C14H19N5O3/c1-10-12-13(15-9-16-14(12)22-17-10)19-5-3-4-18(6-7-19)11(20)8-21-2/h9H,3-8H2,1-2H3
• InChIKey: MGLDXWDYXQWNTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-(4-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-1,4-diazepan-1-yl)ethan-1-one
• IUPAC传统名: 2-methoxy-1-(4-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-1,4-diazepan-1-yl)ethanone
• 别名: 4-[4-(methoxyacetyl)-1,4-diazepan-1-yl]-3-methylisoxazolo[5,4-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 19.824701
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.4093215
• LogD (pH = 7.4): -0.40570188
• Log P: -0.40565553
• 摩尔折射率: 81.4183 cm^3
• 极化性: 30.271292 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: -0.67
• LOG S: -2.0
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 3