2-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-[3-(morpholin-4-yl)propyl]acetamide

• ChemBase编号: 217544
• 分子式: C23H30N2O5
• 平均质量: 414.4947
• 单一同位素质量: 414.21547207
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CC(=O)NCCCN1CCOCC1
• Canonical SMILES: CC(=C)COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)NCCCN1CCOCC1
• InChI: InChI=1S/C23H30N2O5/c1-16(2)15-29-18-5-6-19-17(3)20(23(27)30-21(19)13-18)14-22(26)24-7-4-8-25-9-11-28-12-10-25/h5-6,13H,1,4,7-12,14-15H2,2-3H3,(H,24,26)
• InChIKey: LAPZHSHCLZFXRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-[3-(morpholin-4-yl)propyl]acetamide
• IUPAC传统名: 2-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}-N-[3-(morpholin-4-yl)propyl]acetamide

登记号

• PubChem SID: 164273454
• PubChem CID: 8016816

理论计算性质

• Acid pKa: 14.733474
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.18324494
• LogD (pH = 7.4): 1.549747
• Log P: 1.6964087
• 摩尔折射率: 115.0399 cm^3
• 极化性: 44.619728 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 9
• 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