1-(4-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-6-hydroxy-1,4-diazepan-1-yl)-2-methoxyethan-1-one

• ChemBase编号: 690355
• 分子式: C15H21N5O4
• 平均质量: 335.35834
• 单一同位素质量: 335.15935418
• SMILES: c1(c2c(nc(n1)C)onc2C)N1CC(CN(C(=O)COC)CC1)O
• Canonical SMILES: COCC(=O)N1CCN(CC(C1)O)c1nc(C)nc2c1c(C)no2
• InChI: InChI=1S/C15H21N5O4/c1-9-13-14(16-10(2)17-15(13)24-18-9)20-5-4-19(6-11(21)7-20)12(22)8-23-3/h11,21H,4-8H2,1-3H3
• InChIKey: FDYCRBGGCPKAKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-6-hydroxy-1,4-diazepan-1-yl)-2-methoxyethan-1-one
• IUPAC传统名: 1-(4-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-6-hydroxy-1,4-diazepan-1-yl)-2-methoxyethanone
• 别名: 1-(3,6-dimethylisoxazolo[5,4-d]pyrimidin-4-yl)-4-(methoxyacetyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.4805
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.2238584
• LogD (pH = 7.4): -0.22375222
• Log P: -0.22375083
• 摩尔折射率: 87.1398 cm^3
• 极化性: 32.69354 Å^3
• 极化表面积: 104.82 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: 7
• 质子供体: 1
• Log P: -2.37
• LOG S: -0.93
• 极化表面积: 104.82 Å^2
• 可自由旋转的化学键: 3