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

• ChemBase编号: 308622
• 分子式: C12H17NO2
• 平均质量: 207.26888
• 单一同位素质量: 207.12592879
• SMILES: c12c(C(CC(O1)(C)C)N)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)OC(CC2N)(C)C
• InChI: InChI=1S/C12H17NO2/c1-12(2)7-10(13)9-5-4-8(14-3)6-11(9)15-12/h4-6,10H,7,13H2,1-3H3
• InChIKey: ILVYMPMYKKRSPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-amine
• IUPAC传统名: 7-methoxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-4-amine
• 别名: (7-methoxy-2,2-dimethyl-3,4-dihydro-2H-chromen-4-yl)amine

登记号

• CAS号: 220634-33-3
• MDL号: MFCD09262270

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5082701
• LogD (pH = 7.4): -0.29737172
• Log P: 1.4290253
• 摩尔折射率: 59.0814 cm^3
• 极化性: 23.521818 Å^3
• 极化表面积: 44.48 Å^2