4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-3-[3-oxo-3-(2-phenylmorpholin-4-yl)propyl]-2H-chromen-2-one

• ChemBase编号: 224566
• 分子式: C27H29NO5
• 平均质量: 447.52286
• 单一同位素质量: 447.20457303
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CCC(=O)N1CC(OCC1)c1ccccc1
• Canonical SMILES: CC(=C)COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)N1CCOC(C1)c1ccccc1
• InChI: InChI=1S/C27H29NO5/c1-18(2)17-32-21-9-10-22-19(3)23(27(30)33-24(22)15-21)11-12-26(29)28-13-14-31-25(16-28)20-7-5-4-6-8-20/h4-10,15,25H,1,11-14,16-17H2,2-3H3
• InChIKey: WESAQTPLXOWFLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-3-[3-oxo-3-(2-phenylmorpholin-4-yl)propyl]-2H-chromen-2-one
• IUPAC传统名: 4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-3-[3-oxo-3-(2-phenylmorpholin-4-yl)propyl]chromen-2-one

登记号

• PubChem SID: 164280476
• PubChem CID: 52994321

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.0702887
• LogD (pH = 7.4): 4.070289
• Log P: 4.070289
• 摩尔折射率: 125.9359 cm^3
• 极化性: 48.990974 Å^3
• 极化表面积: 65.07 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