2-({[2-(4-chlorophenyl)ethyl]amino}methyl)-4-(6-methoxypyridin-2-yl)phenol

• ChemBase编号: 425817
• 分子式: C21H21ClN2O2
• 平均质量: 368.85664
• 单一同位素质量: 368.1291556
• SMILES: n1c(c2cc(c(cc2)O)CNCCc2ccc(Cl)cc2)cccc1OC
• Canonical SMILES: COc1cccc(n1)c1ccc(c(c1)CNCCc1ccc(cc1)Cl)O
• InChI: InChI=1S/C21H21ClN2O2/c1-26-21-4-2-3-19(24-21)16-7-10-20(25)17(13-16)14-23-12-11-15-5-8-18(22)9-6-15/h2-10,13,23,25H,11-12,14H2,1H3
• InChIKey: BMSCIIJSGFGSEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[2-(4-chlorophenyl)ethyl]amino}methyl)-4-(6-methoxypyridin-2-yl)phenol
• IUPAC传统名: 2-({[2-(4-chlorophenyl)ethyl]amino}methyl)-4-(6-methoxypyridin-2-yl)phenol
• 别名: 2-({[2-(4-chlorophenyl)ethyl]amino}methyl)-4-(6-methoxy-2-pyridinyl)phenol

理论计算性质

JChem

• Acid pKa: 7.6955295
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.121219
• LogD (pH = 7.4): 3.5169613
• Log P: 3.957822
• 摩尔折射率: 104.8433 cm^3
• 极化性: 41.942734 Å^3
• 极化表面积: 54.38 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: 2
• Log P: 4.86
• LOG S: -4.97
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 6