3-{[(butan-2-yl)(pyridin-3-ylmethyl)amino]methyl}-2-chloro-6-methoxyphenol

• ChemBase编号: 367342
• 分子式: C18H23ClN2O2
• 平均质量: 334.84042
• 单一同位素质量: 334.14480567
• SMILES: c1(c(c(c(cc1)OC)O)Cl)CN(Cc1cnccc1)C(CC)C
• Canonical SMILES: CCC(N(Cc1ccc(c(c1Cl)O)OC)Cc1cccnc1)C
• InChI: InChI=1S/C18H23ClN2O2/c1-4-13(2)21(11-14-6-5-9-20-10-14)12-15-7-8-16(23-3)18(22)17(15)19/h5-10,13,22H,4,11-12H2,1-3H3
• InChIKey: DLYQQAYBRCCWCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 93.9967 cm^3
• 极化性: 36.604122 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
• Acid pKa: 8.459546
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1131725
• LogD (pH = 7.4): 3.5861075
• Log P: 3.6469593

Provided by Chembridge

• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 3.4
• LOG S: -2.24