1-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-4-(pyrimidin-2-yl)-1,4-diazepane

• ChemBase编号: 393284
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: C(=O)(c1c(OCC(=C)C)cccc1)N1CCN(c2ncccn2)CCC1
• Canonical SMILES: CC(=C)COc1ccccc1C(=O)N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C20H24N4O2/c1-16(2)15-26-18-8-4-3-7-17(18)19(25)23-11-6-12-24(14-13-23)20-21-9-5-10-22-20/h3-5,7-10H,1,6,11-15H2,2H3
• InChIKey: SHIOXRHMWKFTJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-4-(pyrimidin-2-yl)-1,4-diazepane
• IUPAC传统名: 1-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-4-(pyrimidin-2-yl)-1,4-diazepane
• 别名: 1-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-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): 2.6394703
• LogD (pH = 7.4): 2.6416256
• Log P: 2.6416533
• 摩尔折射率: 102.862 cm^3
• 极化性: 38.386196 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.19
• LOG S: -3.64
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5