6-chloro-N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 532991
• 分子式: C18H14ClN5O2
• 平均质量: 367.78906
• 单一同位素质量: 367.08360239
• SMILES: c1(nc2n(c1)cc(cc2)Cl)C(=O)N(Cc1cc(no1)c1ccncc1)C
• Canonical SMILES: Clc1ccc2n(c1)cc(n2)C(=O)N(Cc1onc(c1)c1ccncc1)C
• InChI: InChI=1S/C18H14ClN5O2/c1-23(10-14-8-15(22-26-14)12-4-6-20-7-5-12)18(25)16-11-24-9-13(19)2-3-17(24)21-16/h2-9,11H,10H2,1H3
• InChIKey: ISLLKRNBTWKBIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 6-chloro-N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 6-chloro-N-methyl-N-{[3-(4-pyridinyl)-5-isoxazolyl]methyl}imidazo[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): 1.862849
• LogD (pH = 7.4): 1.8717456
• Log P: 1.8718598
• 摩尔折射率: 97.7804 cm^3
• 极化性: 37.335133 Å^3
• 极化表面积: 76.53 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: 5
• 质子供体: 0
• Log P: 0.48
• LOG S: -2.29
• 极化表面积: 76.53 Å^2
• 可自由旋转的化学键: 4