[(4-methoxy-2,3-dimethylphenyl)methyl](methyl)[3-(oxolan-2-yl)propyl]amine

• ChemBase编号: 596909
• 分子式: C18H29NO2
• 平均质量: 291.42836
• 单一同位素质量: 291.21982917
• SMILES: c1(c(CN(CCCC2OCCC2)C)ccc(c1C)OC)C
• Canonical SMILES: COc1ccc(c(c1C)C)CN(CCCC1CCCO1)C
• InChI: InChI=1S/C18H29NO2/c1-14-15(2)18(20-4)10-9-16(14)13-19(3)11-5-7-17-8-6-12-21-17/h9-10,17H,5-8,11-13H2,1-4H3
• InChIKey: LERQOMUVWJTKLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-methoxy-2,3-dimethylphenyl)methyl](methyl)[3-(oxolan-2-yl)propyl]amine
• IUPAC传统名: [(4-methoxy-2,3-dimethylphenyl)methyl](methyl)[3-(oxolan-2-yl)propyl]amine
• 别名: (4-methoxy-2,3-dimethylbenzyl)methyl[3-(tetrahydrofuran-2-yl)propyl]amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.39785716
• LogD (pH = 7.4): 1.6928029
• Log P: 3.7797256
• 摩尔折射率: 88.911 cm^3
• 极化性: 34.448418 Å^3
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.58
• LOG S: -3.38
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 7