2-chloro-6-methoxy-3-{[(2-methylpropyl)(pyridin-2-ylmethyl)amino]methyl}phenol

• ChemBase编号: 667514
• 分子式: C18H23ClN2O2
• 平均质量: 334.84042
• 单一同位素质量: 334.14480567
• SMILES: c1(c(c(CN(Cc2ncccc2)CC(C)C)ccc1OC)Cl)O
• Canonical SMILES: COc1ccc(c(c1O)Cl)CN(Cc1ccccn1)CC(C)C
• InChI: InChI=1S/C18H23ClN2O2/c1-13(2)10-21(12-15-6-4-5-9-20-15)11-14-7-8-16(23-3)18(22)17(14)19/h4-9,13,22H,10-12H2,1-3H3
• InChIKey: FZDUAILPMGAQLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-6-methoxy-3-{[(2-methylpropyl)(pyridin-2-ylmethyl)amino]methyl}phenol
• IUPAC传统名: 2-chloro-6-methoxy-3-{[(2-methylpropyl)(pyridin-2-ylmethyl)amino]methyl}phenol
• 别名: 2-chloro-3-{[isobutyl(pyridin-2-ylmethyl)amino]methyl}-6-methoxyphenol

理论计算性质

JChem

• Acid pKa: 8.428589
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8688452
• LogD (pH = 7.4): 3.800598
• Log P: 3.7586558
• 摩尔折射率: 93.5273 cm^3
• 极化性: 36.604965 Å^3
• 极化表面积: 45.59 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: 1
• Log P: 3.49
• LOG S: -2.31
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 7