3-tert-butyl-6-ethyl-5,9-dimethyl-7H-furo[3,2-g]chromen-7-one

• ChemBase编号: 198118
• 分子式: C19H22O3
• 平均质量: 298.37618
• 单一同位素质量: 298.15689456
• SMILES: c12c(c(c(c(=O)o1)CC)C)cc1c(c2C)occ1C(C)(C)C
• Canonical SMILES: CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C(C)(C)C
• InChI: InChI=1S/C19H22O3/c1-7-12-10(2)13-8-14-15(19(4,5)6)9-21-16(14)11(3)17(13)22-18(12)20/h8-9H,7H2,1-6H3
• InChIKey: RENNUSZUAOAXDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-tert-butyl-6-ethyl-5,9-dimethyl-7H-furo[3,2-g]chromen-7-one
• IUPAC传统名: 3-tert-butyl-6-ethyl-5,9-dimethylfuro[3,2-g]chromen-7-one

登记号

• PubChem SID: 164254028
• PubChem CID: 907662

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 5.1404743
• LogD (pH = 7.4): 5.1404743
• Log P: 5.1404743
• 摩尔折射率: 87.3369 cm^3
• 极化性: 34.665867 Å^3
• 极化表面积: 39.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds