[(2-chloro-4,5-dimethoxyphenyl)methyl][2-methoxy-1-(pyridin-2-yl)ethyl]methylamine

• ChemBase编号: 488410
• 分子式: C18H23ClN2O3
• 平均质量: 350.83982
• 单一同位素质量: 350.13972029
• SMILES: c1(c(cc(c(c1)OC)OC)Cl)CN(C(c1ncccc1)COC)C
• Canonical SMILES: COCC(N(Cc1cc(OC)c(cc1Cl)OC)C)c1ccccn1
• InChI: InChI=1S/C18H23ClN2O3/c1-21(16(12-22-2)15-7-5-6-8-20-15)11-13-9-17(23-3)18(24-4)10-14(13)19/h5-10,16H,11-12H2,1-4H3
• InChIKey: JNRNAHBJRPELPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-chloro-4,5-dimethoxyphenyl)methyl][2-methoxy-1-(pyridin-2-yl)ethyl]methylamine
• IUPAC传统名: [(2-chloro-4,5-dimethoxyphenyl)methyl][2-methoxy-1-(pyridin-2-yl)ethyl]methylamine
• 别名: (2-chloro-4,5-dimethoxybenzyl)(2-methoxy-1-pyridin-2-ylethyl)methylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5109472
• LogD (pH = 7.4): 2.946905
• Log P: 2.956598
• 摩尔折射率: 95.0542 cm^3
• 极化性: 37.350517 Å^3
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.32
• LOG S: -1.43
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 8