1-(azepan-1-yl)-4-[3-(2-methoxyphenoxy)azetidin-1-yl]butane-1,4-dione

• ChemBase编号: 619705
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: N1(C(=O)CCC(=O)N2CCCCCC2)CC(C1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OC1CN(C1)C(=O)CCC(=O)N1CCCCCC1
• InChI: InChI=1S/C20H28N2O4/c1-25-17-8-4-5-9-18(17)26-16-14-22(15-16)20(24)11-10-19(23)21-12-6-2-3-7-13-21/h4-5,8-9,16H,2-3,6-7,10-15H2,1H3
• InChIKey: VLWAWPQBYDDJRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(azepan-1-yl)-4-[3-(2-methoxyphenoxy)azetidin-1-yl]butane-1,4-dione
• IUPAC传统名: 1-(azepan-1-yl)-4-[3-(2-methoxyphenoxy)azetidin-1-yl]butane-1,4-dione
• 别名: 1-{4-[3-(2-methoxyphenoxy)-1-azetidinyl]-4-oxobutanoyl}azepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5518912
• LogD (pH = 7.4): 1.5518913
• Log P: 1.5518913
• 摩尔折射率: 98.2278 cm^3
• 极化性: 38.440117 Å^3
• 极化表面积: 59.08 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: 2.22
• LOG S: -3.72
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6