6-chloro-N,N-dimethyl-3-({[(5-phenyl-1,2-oxazol-3-yl)methyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 665419
• 分子式: C21H20ClN5O2
• 平均质量: 409.8688
• 单一同位素质量: 409.13055259
• SMILES: c1(nc2n(c1CNCc1noc(c1)c1ccccc1)cc(cc2)Cl)C(=O)N(C)C
• Canonical SMILES: Clc1ccc2n(c1)c(CNCc1noc(c1)c1ccccc1)c(n2)C(=O)N(C)C
• InChI: InChI=1S/C21H20ClN5O2/c1-26(2)21(28)20-17(27-13-15(22)8-9-19(27)24-20)12-23-11-16-10-18(29-25-16)14-6-4-3-5-7-14/h3-10,13,23H,11-12H2,1-2H3
• InChIKey: KXURXIAYKHSSPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-N,N-dimethyl-3-({[(5-phenyl-1,2-oxazol-3-yl)methyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 6-chloro-N,N-dimethyl-3-({[(5-phenyl-1,2-oxazol-3-yl)methyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 6-chloro-N,N-dimethyl-3-({[(5-phenyl-3-isoxazolyl)methyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0934952
• LogD (pH = 7.4): 2.1935422
• Log P: 2.2635038
• 摩尔折射率: 112.9126 cm^3
• 极化性: 43.41991 Å^3
• 极化表面积: 75.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.33
• LOG S: -5.04
• 极化表面积: 75.67 Å^2
• 可自由旋转的化学键: 6