N-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-N,2,2-trimethyloxan-4-amine

• ChemBase编号: 664353
• 分子式: C18H29NO3
• 平均质量: 307.42776
• 单一同位素质量: 307.21474379
• SMILES: c1(c(ccc(c1)CN(C1CC(OCC1)(C)C)C)OC)COC
• Canonical SMILES: COCc1cc(ccc1OC)CN(C1CCOC(C1)(C)C)C
• InChI: InChI=1S/C18H29NO3/c1-18(2)11-16(8-9-22-18)19(3)12-14-6-7-17(21-5)15(10-14)13-20-4/h6-7,10,16H,8-9,11-13H2,1-5H3
• InChIKey: QFLBBLHULHSQQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-N,2,2-trimethyloxan-4-amine
• IUPAC传统名: N-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-N,2,2-trimethyloxan-4-amine
• 别名: (2,2-dimethyltetrahydro-2H-pyran-4-yl)[4-methoxy-3-(methoxymethyl)benzyl]methylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0878758
• LogD (pH = 7.4): 0.21557379
• Log P: 2.291086
• 摩尔折射率: 90.1635 cm^3
• 极化性: 35.275917 Å^3
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.83
• LOG S: -2.85
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 6