[(2,4-dimethoxy-3-methylphenyl)methyl](methyl)[2-(oxan-4-yl)ethyl]amine

• ChemBase编号: 458183
• 分子式: C18H29NO3
• 平均质量: 307.42776
• 单一同位素质量: 307.21474379
• SMILES: c1(c(c(c(cc1)OC)C)OC)CN(CCC1CCOCC1)C
• Canonical SMILES: COc1c(ccc(c1C)OC)CN(CCC1CCOCC1)C
• InChI: InChI=1S/C18H29NO3/c1-14-17(20-3)6-5-16(18(14)21-4)13-19(2)10-7-15-8-11-22-12-9-15/h5-6,15H,7-13H2,1-4H3
• InChIKey: QGRKQZIWLGUFSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,4-dimethoxy-3-methylphenyl)methyl](methyl)[2-(oxan-4-yl)ethyl]amine
• IUPAC传统名: [(2,4-dimethoxy-3-methylphenyl)methyl](methyl)[2-(oxan-4-yl)ethyl]amine
• 别名: (2,4-dimethoxy-3-methylbenzyl)methyl[2-(tetrahydro-2H-pyran-4-yl)ethyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.1303793
• LogD (pH = 7.4): 1.5723376
• Log P: 2.9011233
• 摩尔折射率: 90.5398 cm^3
• 极化性: 35.190002 Å^3
• 极化表面积: 30.93 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: 4
• 质子供体: 0
• Log P: 2.78
• LOG S: -2.81
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 7