N-[(5-chloro-2,3-dimethoxyphenyl)methyl]-N-ethyl-2,2-dimethyloxan-4-amine

• ChemBase编号: 596951
• 分子式: C18H28ClNO3
• 平均质量: 341.87282
• 单一同位素质量: 341.17577144
• SMILES: c1(c(c(cc(c1)Cl)OC)OC)CN(C1CC(OCC1)(C)C)CC
• Canonical SMILES: CCN(C1CCOC(C1)(C)C)Cc1cc(Cl)cc(c1OC)OC
• InChI: InChI=1S/C18H28ClNO3/c1-6-20(15-7-8-23-18(2,3)11-15)12-13-9-14(19)10-16(21-4)17(13)22-5/h9-10,15H,6-8,11-12H2,1-5H3
• InChIKey: IBAICDOMYCLAAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-2,3-dimethoxyphenyl)methyl]-N-ethyl-2,2-dimethyloxan-4-amine
• IUPAC传统名: N-[(5-chloro-2,3-dimethoxyphenyl)methyl]-N-ethyl-2,2-dimethyloxan-4-amine
• 别名: (5-chloro-2,3-dimethoxybenzyl)(2,2-dimethyltetrahydro-2H-pyran-4-yl)ethylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.11848407
• LogD (pH = 7.4): 1.7866092
• Log P: 3.2184904
• 摩尔折射率: 94.613 cm^3
• 极化性: 37.130707 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: 4.36
• LOG S: -4.41
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 6