1-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-3-(2-methylphenoxy)azetidine

• ChemBase编号: 377846
• 分子式: C19H21N3O
• 平均质量: 307.38954
• 单一同位素质量: 307.16846231
• SMILES: c1(n2c(nc1C)cccc2)CN1CC(Oc2c(C)cccc2)C1
• Canonical SMILES: Cc1ccccc1OC1CN(C1)Cc1c(C)nc2n1cccc2
• InChI: InChI=1S/C19H21N3O/c1-14-7-3-4-8-18(14)23-16-11-21(12-16)13-17-15(2)20-19-9-5-6-10-22(17)19/h3-10,16H,11-13H2,1-2H3
• InChIKey: ZUZPAIMUTCXMOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-3-(2-methylphenoxy)azetidine
• IUPAC传统名: 1-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-3-(2-methylphenoxy)azetidine
• 别名: 2-methyl-3-{[3-(2-methylphenoxy)-1-azetidinyl]methyl}imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5639067
• LogD (pH = 7.4): 2.7342951
• Log P: 2.7980306
• 摩尔折射率: 92.2427 cm^3
• 极化性: 35.260994 Å^3
• 极化表面积: 29.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.16
• LOG S: -3.13
• 极化表面积: 29.77 Å^2
• 可自由旋转的化学键: 4