2-(4-ethoxyphenyl)-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 446146
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: C(=O)(N1CCN(Cc2cnccc2)CCC1)Cc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CC(=O)N1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C21H27N3O2/c1-2-26-20-8-6-18(7-9-20)15-21(25)24-12-4-11-23(13-14-24)17-19-5-3-10-22-16-19/h3,5-10,16H,2,4,11-15,17H2,1H3
• InChIKey: DOUFGWGOOPYVKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-ethoxyphenyl)-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 2-(4-ethoxyphenyl)-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone
• 别名: 1-[(4-ethoxyphenyl)acetyl]-4-(3-pyridinylmethyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.11088103
• LogD (pH = 7.4): 1.5196862
• Log P: 1.8644203
• 摩尔折射率: 103.5642 cm^3
• 极化性: 40.119347 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: 2.16
• LOG S: -2.32
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6