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

• ChemBase编号: 834491
• 分子式: C20H21F2N5O
• 平均质量: 385.4104464
• 单一同位素质量: 385.17141676
• SMILES: c1(nc(c(o1)C)CN1CCN(c2ncccn2)CCC1)c1c(ccc(c1)F)F
• Canonical SMILES: Fc1ccc(c(c1)c1nc(c(o1)C)CN1CCCN(CC1)c1ncccn1)F
• InChI: InChI=1S/C20H21F2N5O/c1-14-18(25-19(28-14)16-12-15(21)4-5-17(16)22)13-26-8-3-9-27(11-10-26)20-23-6-2-7-24-20/h2,4-7,12H,3,8-11,13H2,1H3
• InChIKey: YVQZEZCRDWTQGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.171684
• LogD (pH = 7.4): 2.7328668
• Log P: 3.0012164
• 摩尔折射率: 113.4963 cm^3
• 极化性: 38.50898 Å^3
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.47
• LOG S: -4.2
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 4