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

• ChemBase编号: 216252
• 分子式: C25H34N2O5
• 平均质量: 442.54786
• 单一同位素质量: 442.2467722
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC=C(C)C)C)CCC(=O)NCCN1CCOCC1
• Canonical SMILES: O=C(NCCN1CCOCC1)CCc1c(=O)oc2c(c1C)ccc(c2C)OCC=C(C)C
• InChI: InChI=1S/C25H34N2O5/c1-17(2)9-14-31-22-7-5-20-18(3)21(25(29)32-24(20)19(22)4)6-8-23(28)26-10-11-27-12-15-30-16-13-27/h5,7,9H,6,8,10-16H2,1-4H3,(H,26,28)
• InChIKey: ZGJVJPBDXWJELS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164272162
• PubChem CID: 16406659

理论计算性质

• Acid pKa: 15.32525
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1859848
• LogD (pH = 7.4): 2.953293
• Log P: 2.981074
• 摩尔折射率: 125.4902 cm^3
• 极化性: 48.224087 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