N-benzyl-N-methyl-3-({methyl[1-(1,2-oxazol-3-yl)ethyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 785256
• 分子式: C23H25N5O2
• 平均质量: 403.4769
• 单一同位素质量: 403.20082507
• SMILES: c1(c(n2c(n1)cccc2)CN(C(c1nocc1)C)C)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CC(N(Cc1c(nc2n1cccc2)C(=O)N(Cc1ccccc1)C)C)c1ccon1
• InChI: InChI=1S/C23H25N5O2/c1-17(19-12-14-30-25-19)26(2)16-20-22(24-21-11-7-8-13-28(20)21)23(29)27(3)15-18-9-5-4-6-10-18/h4-14,17H,15-16H2,1-3H3
• InChIKey: ZNQWWZLPHMCERI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-methyl-3-({methyl[1-(1,2-oxazol-3-yl)ethyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-benzyl-N-methyl-3-({methyl[1-(1,2-oxazol-3-yl)ethyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-benzyl-3-{[[1-(3-isoxazolyl)ethyl](methyl)amino]methyl}-N-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1078033
• LogD (pH = 7.4): 2.7493725
• Log P: 2.7685177
• 摩尔折射率: 117.4953 cm^3
• 极化性: 43.864765 Å^3
• 极化表面积: 66.88 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: 6
• 质子供体: 0
• Log P: 2.09
• LOG S: -2.42
• 极化表面积: 66.88 Å^2
• 可自由旋转的化学键: 7