6-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-amine

• ChemBase编号: 308854
• 分子式: C12H17NO2
• 平均质量: 207.26888
• 单一同位素质量: 207.12592879
• SMILES: c12c(OC(CC1N)(C)C)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(N)CC(O2)(C)C
• InChI: InChI=1S/C12H17NO2/c1-12(2)7-10(13)9-6-8(14-3)4-5-11(9)15-12/h4-6,10H,7,13H2,1-3H3
• InChIKey: FCSOIAKKUQWABD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-amine
• IUPAC传统名: 6-methoxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-4-amine
• 别名: (6-methoxy-2,2-dimethyl-3,4-dihydro-2H-chromen-4-yl)amine

登记号

• CAS号: 752184-51-3
• MDL号: MFCD09262268

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4930682
• LogD (pH = 7.4): -0.23011614
• Log P: 1.4290253
• 摩尔折射率: 59.0814 cm^3
• 极化性: 23.520908 Å^3
• 极化表面积: 44.48 Å^2