4-(cyclohexylmethyl)-1-{[4-(pyrimidin-2-yloxy)phenyl]methyl}-1,4-diazepan-5-one

• ChemBase编号: 544241
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: N1(C(=O)CCN(Cc2ccc(Oc3ncccn3)cc2)CC1)CC1CCCCC1
• Canonical SMILES: O=C1CCN(CCN1CC1CCCCC1)Cc1ccc(cc1)Oc1ncccn1
• InChI: InChI=1S/C23H30N4O2/c28-22-11-14-26(15-16-27(22)18-19-5-2-1-3-6-19)17-20-7-9-21(10-8-20)29-23-24-12-4-13-25-23/h4,7-10,12-13,19H,1-3,5-6,11,14-18H2
• InChIKey: DBVJMXJIYKZAEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclohexylmethyl)-1-{[4-(pyrimidin-2-yloxy)phenyl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclohexylmethyl)-1-{[4-(pyrimidin-2-yloxy)phenyl]methyl}-1,4-diazepan-5-one
• 别名: 4-(cyclohexylmethyl)-1-[4-(2-pyrimidinyloxy)benzyl]-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6618186
• LogD (pH = 7.4): 3.2107615
• Log P: 3.4683692
• 摩尔折射率: 113.6274 cm^3
• 极化性: 44.08734 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.88
• LOG S: -2.16
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6