3-(2-{4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl}-2-oxoethyl)-4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2H-chromen-2-one

• ChemBase编号: 218373
• 分子式: C28H37N3O5
• 平均质量: 495.61048
• 单一同位素质量: 495.2733213
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CC(=O)N1CCN(CC(=O)N2CCCCCC2)CC1
• Canonical SMILES: CC(=C)COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)N1CCN(CC1)CC(=O)N1CCCCCC1
• InChI: InChI=1S/C28H37N3O5/c1-20(2)19-35-22-8-9-23-21(3)24(28(34)36-25(23)16-22)17-26(32)31-14-12-29(13-15-31)18-27(33)30-10-6-4-5-7-11-30/h8-9,16H,1,4-7,10-15,17-19H2,2-3H3
• InChIKey: ACDSZBMHTSNIPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl}-2-oxoethyl)-4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2H-chromen-2-one
• IUPAC传统名: 3-(2-{4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl}-2-oxoethyl)-4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]chromen-2-one

登记号

• PubChem SID: 164274283
• PubChem CID: 16408341

理论计算性质

• Acid pKa: 14.73057
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8521656
• LogD (pH = 7.4): 2.3099456
• Log P: 2.3204281
• 摩尔折射率: 138.4709 cm^3
• 极化性: 53.615788 Å^3
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds