2-(2,5-dimethoxyphenyl)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 468278
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: C(=O)(N1CCN(Cc2ccncc2)CCC1)Cc1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)CC(=O)N1CCCN(CC1)Cc1ccncc1)OC
• InChI: InChI=1S/C21H27N3O3/c1-26-19-4-5-20(27-2)18(14-19)15-21(25)24-11-3-10-23(12-13-24)16-17-6-8-22-9-7-17/h4-9,14H,3,10-13,15-16H2,1-2H3
• InChIKey: UHTVXFCAVZPJLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethoxyphenyl)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 2-(2,5-dimethoxyphenyl)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethanone
• 别名: 1-[(2,5-dimethoxyphenyl)acetyl]-4-(4-pyridinylmethyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.67009634
• LogD (pH = 7.4): 0.9797923
• Log P: 1.3499411
• 摩尔折射率: 105.2788 cm^3
• 极化性: 40.78988 Å^3
• 极化表面积: 54.9 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: 1.59
• LOG S: -1.95
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 6