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

• ChemBase编号: 216554
• 分子式: C21H27NO5
• 平均质量: 373.44278
• 单一同位素质量: 373.18892297
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC=C(C)C)C)CC(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)OCC=C(C)C
• InChI: InChI=1S/C21H27NO5/c1-13(2)8-11-26-18-7-6-16-14(3)17(12-19(24)22-9-5-10-23)21(25)27-20(16)15(18)4/h6-8,23H,5,9-12H2,1-4H3,(H,22,24)
• InChIKey: INMAPTXQFFZQLU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164272464
• PubChem CID: 8016187

理论计算性质

• Acid pKa: 14.672183
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.106219
• LogD (pH = 7.4): 2.106219
• Log P: 2.106219
• 摩尔折射率: 104.9533 cm^3
• 极化性: 39.992386 Å^3
• 极化表面积: 84.86 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