{[2-chloro-5-methoxy-4-(propan-2-yloxy)phenyl]methyl}(methyl)[2-(pyridin-4-yl)ethyl]amine

• ChemBase编号: 371568
• 分子式: C19H25ClN2O2
• 平均质量: 348.867
• 单一同位素质量: 348.16045573
• SMILES: c1(c(cc(c(c1)OC)OC(C)C)Cl)CN(CCc1ccncc1)C
• Canonical SMILES: COc1cc(CN(CCc2ccncc2)C)c(cc1OC(C)C)Cl
• InChI: InChI=1S/C19H25ClN2O2/c1-14(2)24-19-12-17(20)16(11-18(19)23-4)13-22(3)10-7-15-5-8-21-9-6-15/h5-6,8-9,11-12,14H,7,10,13H2,1-4H3
• InChIKey: ZGPQXMSITHNHSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-chloro-5-methoxy-4-(propan-2-yloxy)phenyl]methyl}(methyl)[2-(pyridin-4-yl)ethyl]amine
• IUPAC传统名: [(2-chloro-4-isopropoxy-5-methoxyphenyl)methyl](methyl)[2-(pyridin-4-yl)ethyl]amine
• 别名: (2-chloro-4-isopropoxy-5-methoxybenzyl)methyl(2-pyridin-4-ylethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3245828
• LogD (pH = 7.4): 3.2292197
• Log P: 3.7721896
• 摩尔折射率: 98.71 cm^3
• 极化性: 38.41611 Å^3
• 极化表面积: 34.59 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: 4
• 质子供体: 0
• Log P: 4.12
• LOG S: -2.95
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 8