2-{4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-[2-(morpholin-4-yl)ethyl]acetamide

• ChemBase编号: 216490
• 分子式: C23H30N2O5
• 平均质量: 414.4947
• 单一同位素质量: 414.21547207
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=C)C)C)CC(=O)NCCN1CCOCC1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)ccc(c2C)OCC(=C)C)NCCN1CCOCC1
• InChI: InChI=1S/C23H30N2O5/c1-15(2)14-29-20-6-5-18-16(3)19(23(27)30-22(18)17(20)4)13-21(26)24-7-8-25-9-11-28-12-10-25/h5-6H,1,7-14H2,2-4H3,(H,24,26)
• InChIKey: ACTSPKSMCIVSKI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164272400
• PubChem CID: 8016148

理论计算性质

• Acid pKa: 14.720112
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3261299
• LogD (pH = 7.4): 2.1199055
• Log P: 2.1498704
• 摩尔折射率: 115.2157 cm^3
• 极化性: 44.54571 Å^3
• 极化表面积: 77.1 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