1-{4-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-4-(pyridin-3-ylmethyl)-1,4-diazepane

• ChemBase编号: 413776
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: C(=O)(N1CCN(Cc2cnccc2)CCC1)c1ccc(OCC(=C)C)cc1
• Canonical SMILES: CC(=C)COc1ccc(cc1)C(=O)N1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C22H27N3O2/c1-18(2)17-27-21-8-6-20(7-9-21)22(26)25-12-4-11-24(13-14-25)16-19-5-3-10-23-15-19/h3,5-10,15H,1,4,11-14,16-17H2,2H3
• InChIKey: KADNJKVMQGFULY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-4-(pyridin-3-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-{4-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-4-(pyridin-3-ylmethyl)-1,4-diazepane
• 别名: 1-{4-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-4-(pyridin-3-ylmethyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6989183
• LogD (pH = 7.4): 2.2460907
• Log P: 2.502058
• 摩尔折射率: 108.2089 cm^3
• 极化性: 41.504093 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 2.79
• LOG S: -2.95
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6