6-[4-(dimethylamino)phenyl]-8-methoxy-1,3-dimethyl-4H-cyclohepta[c]furan-4-one

• ChemBase编号: 201094
• 分子式: C20H21NO3
• 平均质量: 323.38564
• 单一同位素质量: 323.15214354
• SMILES: c12c(c(oc1C)C)c(=O)cc(cc2OC)c1ccc(N(C)C)cc1
• Canonical SMILES: COc1cc(cc(=O)c2c1c(C)oc2C)c1ccc(cc1)N(C)C
• InChI: InChI=1S/C20H21NO3/c1-12-19-17(22)10-15(11-18(23-5)20(19)13(2)24-12)14-6-8-16(9-7-14)21(3)4/h6-11H,1-5H3
• InChIKey: IHLUILYPGWTBNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(dimethylamino)phenyl]-8-methoxy-1,3-dimethyl-4H-cyclohepta[c]furan-4-one
• IUPAC传统名: 6-[4-(dimethylamino)phenyl]-8-methoxy-1,3-dimethylcyclohepta[c]furan-4-one

登记号

• PubChem SID: 164257004
• PubChem CID: 908722

理论计算性质

• Acid pKa: 15.866328
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.924703
• LogD (pH = 7.4): 2.9663289
• Log P: 2.9668863
• 摩尔折射率: 99.3995 cm^3
• 极化性: 35.86153 Å^3
• 极化表面积: 42.68 Å^2
• 可自由旋转的化学键: 3
• 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