N-ethyl-3,6-dimethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide

• ChemBase编号: 788791
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c12c(onc2C)nc(cc1C(=O)N(Cc1nc(on1)CC(C)C)CC)C
• Canonical SMILES: CCN(C(=O)c1cc(C)nc2c1c(C)no2)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C18H23N5O3/c1-6-23(9-14-20-15(25-22-14)7-10(2)3)18(24)13-8-11(4)19-17-16(13)12(5)21-26-17/h8,10H,6-7,9H2,1-5H3
• InChIKey: SRPCSPXRPZASAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3,6-dimethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
• IUPAC传统名: N-ethyl-3,6-dimethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
• 别名: N-ethyl-N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-3,6-dimethylisoxazolo[5,4-b]pyridine-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2537255
• LogD (pH = 7.4): 2.2537272
• Log P: 2.2537272
• 摩尔折射率: 97.3834 cm^3
• 极化性: 36.211716 Å^3
• 极化表面积: 98.15 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: 7
• 质子供体: 0
• Log P: 1.27
• LOG S: -2.89
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 6