N-[(3,4-dimethoxyphenyl)methyl]-2,2-dimethyloxan-4-amine

• ChemBase编号: 119863
• 分子式: C16H25NO3
• 平均质量: 279.3746
• 单一同位素质量: 279.18344367
• SMILES: c1(c(ccc(c1)CNC1CC(OCC1)(C)C)OC)OC
• Canonical SMILES: COc1cc(CNC2CCOC(C2)(C)C)ccc1OC
• InChI: InChI=1S/C16H25NO3/c1-16(2)10-13(7-8-20-16)17-11-12-5-6-14(18-3)15(9-12)19-4/h5-6,9,13,17H,7-8,10-11H2,1-4H3
• InChIKey: BVUQRLUQFAYYFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-2,2-dimethyloxan-4-amine
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-2,2-dimethyloxan-4-amine
• 别名: N-(3,4-dimethoxybenzyl)-2,2-dimethyltetrahydro-2H-pyran-4-amine

登记号

• PubChem SID: 162108097
• PubChem CID: 13380951

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.317856
• LogD (pH = 7.4): -0.3440432
• Log P: 1.8745899
• 摩尔折射率: 79.7649 cm^3
• 极化性: 31.58193 Å^3
• 极化表面积: 39.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true