N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide

• ChemBase编号: 651051
• 分子式: C17H22N6O3
• 平均质量: 358.39498
• 单一同位素质量: 358.17533859
• SMILES: c12c(onc2C)nc(cc1C(=O)NC(c1n(cnn1)CCCOC)C)C
• Canonical SMILES: COCCCn1cnnc1C(NC(=O)c1cc(C)nc2c1c(C)no2)C
• InChI: InChI=1S/C17H22N6O3/c1-10-8-13(14-11(2)22-26-17(14)19-10)16(24)20-12(3)15-21-18-9-23(15)6-5-7-25-4/h8-9,12H,5-7H2,1-4H3,(H,20,24)
• InChIKey: NOBDIJIEMIFNNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.890522
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6324552
• LogD (pH = 7.4): -0.6323437
• Log P: -0.63234216
• 摩尔折射率: 97.1916 cm^3
• 极化性: 35.901447 Å^3
• 极化表面积: 107.96 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: 7
• 质子供体: 1
• Log P: -0.05
• LOG S: -3.08
• 极化表面积: 107.96 Å^2
• 可自由旋转的化学键: 7