2-[({6-chloro-2-methylimidazo[1,2-a]pyridin-3-yl}methyl)(furan-2-ylmethyl)amino]butan-1-ol

• ChemBase编号: 732967
• 分子式: C18H22ClN3O2
• 平均质量: 347.83918
• 单一同位素质量: 347.14005464
• SMILES: n12c(c(nc1ccc(c2)Cl)C)CN(Cc1occc1)C(CO)CC
• Canonical SMILES: CCC(N(Cc1c(C)nc2n1cc(Cl)cc2)Cc1ccco1)CO
• InChI: InChI=1S/C18H22ClN3O2/c1-3-15(12-23)21(10-16-5-4-8-24-16)11-17-13(2)20-18-7-6-14(19)9-22(17)18/h4-9,15,23H,3,10-12H2,1-2H3
• InChIKey: OJKPBSLYXYDEFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({6-chloro-2-methylimidazo[1,2-a]pyridin-3-yl}methyl)(furan-2-ylmethyl)amino]butan-1-ol
• IUPAC传统名: 2-[({6-chloro-2-methylimidazo[1,2-a]pyridin-3-yl}methyl)(furan-2-ylmethyl)amino]butan-1-ol
• 别名: 2-[[(6-chloro-2-methylimidazo[1,2-a]pyridin-3-yl)methyl](2-furylmethyl)amino]butan-1-ol

理论计算性质

JChem

• Acid pKa: 15.11174
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.09464618
• LogD (pH = 7.4): 1.8079073
• Log P: 2.3900774
• 摩尔折射率: 95.9915 cm^3
• 极化性: 36.583694 Å^3
• 极化表面积: 53.91 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: 3.19
• LOG S: -3.46
• 极化表面积: 53.91 Å^2
• 可自由旋转的化学键: 7