N,N-dimethyl-5-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide

• ChemBase编号: 758810
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: c1(c2CN(C(=O)c3nc4n(c3)cc(cc4)C)CCc2on1)C(=O)N(C)C
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)C(=O)N1CCc2c(C1)c(no2)C(=O)N(C)C
• InChI: InChI=1S/C18H19N5O3/c1-11-4-5-15-19-13(10-23(15)8-11)17(24)22-7-6-14-12(9-22)16(20-26-14)18(25)21(2)3/h4-5,8,10H,6-7,9H2,1-3H3
• InChIKey: VZPBJVRGSYIZRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
• IUPAC传统名: N,N-dimethyl-5-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
• 别名: N,N-dimethyl-5-[(6-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.45197004
• LogD (pH = 7.4): 0.46074983
• Log P: 0.460863
• 摩尔折射率: 97.3293 cm^3
• 极化性: 34.86797 Å^3
• 极化表面积: 83.95 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.59
• LOG S: -1.73
• 极化表面积: 83.95 Å^2
• 可自由旋转的化学键: 2