{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}({imidazo[1,2-a]pyridin-3-ylmethyl})methylamine

• ChemBase编号: 858636
• 分子式: C21H19ClN4O3
• 平均质量: 410.85356
• 单一同位素质量: 410.11456817
• SMILES: c1(nc(c(o1)C)CN(Cc1n2c(nc1)cccc2)C)c1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: CN(Cc1cnc2n1cccc2)Cc1nc(oc1C)c1cc2OCOc2cc1Cl
• InChI: InChI=1S/C21H19ClN4O3/c1-13-17(11-25(2)10-14-9-23-20-5-3-4-6-26(14)20)24-21(29-13)15-7-18-19(8-16(15)22)28-12-27-18/h3-9H,10-12H2,1-2H3
• InChIKey: HOIITQATDJPKJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}({imidazo[1,2-a]pyridin-3-ylmethyl})methylamine
• IUPAC传统名: {[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}({imidazo[1,2-a]pyridin-3-ylmethyl})methylamine
• 别名: 1-[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]-N-(imidazo[1,2-a]pyridin-3-ylmethyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.479498
• LogD (pH = 7.4): 2.7261927
• Log P: 2.8203933
• 摩尔折射率: 119.9794 cm^3
• 极化性: 42.31023 Å^3
• 极化表面积: 65.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.93
• LOG S: -2.93
• 极化表面积: 65.03 Å^2
• 可自由旋转的化学键: 5