1-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-(pyrimidin-2-yl)-1,4-diazepane

• ChemBase编号: 356988
• 分子式: C14H19N5O
• 平均质量: 273.33356
• 单一同位素质量: 273.15896025
• SMILES: c1(N2CCN(Cc3onc(c3)C)CCC2)ncccn1
• Canonical SMILES: Cc1noc(c1)CN1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C14H19N5O/c1-12-10-13(20-17-12)11-18-6-3-7-19(9-8-18)14-15-4-2-5-16-14/h2,4-5,10H,3,6-9,11H2,1H3
• InChIKey: PIBHIITWUJAGLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-(pyrimidin-2-yl)-1,4-diazepane
• IUPAC传统名: 1-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-(pyrimidin-2-yl)-1,4-diazepane
• 别名: 1-[(3-methylisoxazol-5-yl)methyl]-4-pyrimidin-2-yl-1,4-diazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.179052
• LogD (pH = 7.4): 0.4867901
• Log P: 0.88403445
• 摩尔折射率: 78.536 cm^3
• 极化性: 28.873446 Å^3
• 极化表面积: 58.29 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: 5
• 质子供体: 0
• Log P: 1.15
• LOG S: -1.17
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 3