4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-3-(2-oxo-2-{4-[2-(pyridin-4-yl)ethyl]piperazin-1-yl}ethyl)-2H-chromen-2-one

• ChemBase编号: 218012
• 分子式: C28H33N3O4
• 平均质量: 475.57932
• 单一同位素质量: 475.24710655
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2C)OCC(=C)C)CC(=O)N1CCN(CC1)CCc1ccncc1
• Canonical SMILES: O=C(N1CCN(CC1)CCc1ccncc1)Cc1c(=O)oc2c(c1C)ccc(c2C)OCC(=C)C
• InChI: InChI=1S/C28H33N3O4/c1-19(2)18-34-25-6-5-23-20(3)24(28(33)35-27(23)21(25)4)17-26(32)31-15-13-30(14-16-31)12-9-22-7-10-29-11-8-22/h5-8,10-11H,1,9,12-18H2,2-4H3
• InChIKey: YODNJTAVOVLRGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-3-(2-oxo-2-{4-[2-(pyridin-4-yl)ethyl]piperazin-1-yl}ethyl)-2H-chromen-2-one
• IUPAC传统名: 4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-3-(2-oxo-2-{4-[2-(pyridin-4-yl)ethyl]piperazin-1-yl}ethyl)chromen-2-one

登记号

• PubChem SID: 164273922
• PubChem CID: 16407998

理论计算性质

• Acid pKa: 14.729287
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6655815
• LogD (pH = 7.4): 3.0760894
• Log P: 3.2159839
• 摩尔折射率: 136.2796 cm^3
• 极化性: 52.46124 Å^3
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 8
• 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