N,3,6-trimethyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide

• ChemBase编号: 726516
• 分子式: C20H18N4O2S
• 平均质量: 378.44752
• 单一同位素质量: 378.11504684
• SMILES: c12c(onc2C)nc(cc1C(=O)N(Cc1nc(sc1)c1ccccc1)C)C
• Canonical SMILES: Cc1nc2onc(c2c(c1)C(=O)N(Cc1csc(n1)c1ccccc1)C)C
• InChI: InChI=1S/C20H18N4O2S/c1-12-9-16(17-13(2)23-26-18(17)21-12)20(25)24(3)10-15-11-27-19(22-15)14-7-5-4-6-8-14/h4-9,11H,10H2,1-3H3
• InChIKey: AWLAEZQBAMOALI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3,6-trimethyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
• IUPAC传统名: N,3,6-trimethyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
• 别名: N,3,6-trimethyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]isoxazolo[5,4-b]pyridine-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.55659
• LogD (pH = 7.4): 2.556698
• Log P: 2.5566995
• 摩尔折射率: 114.0786 cm^3
• 极化性: 39.967693 Å^3
• 极化表面积: 72.12 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: 2.43
• LOG S: -4.03
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4