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

• ChemBase编号: 216446
• 分子式: C21H25NO4
• 平均质量: 355.4275
• 单一同位素质量: 355.17835829
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC=C(C)C)C)CC(=O)NC1CC1
• Canonical SMILES: CC(=CCOc1ccc2c(c1C)oc(=O)c(c2C)CC(=O)NC1CC1)C
• InChI: InChI=1S/C21H25NO4/c1-12(2)9-10-25-18-8-7-16-13(3)17(11-19(23)22-15-5-6-15)21(24)26-20(16)14(18)4/h7-9,15H,5-6,10-11H2,1-4H3,(H,22,23)
• InChIKey: PWQCZMNNVCSCKM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164272356
• PubChem CID: 8016114

理论计算性质

• Acid pKa: 14.618526
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2019258
• LogD (pH = 7.4): 3.2019258
• Log P: 3.2019258
• 摩尔折射率: 101.0068 cm^3
• 极化性: 38.63555 Å^3
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 6
• 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