N-methyl-2-{1-oxo-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-2-yl}-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide

• ChemBase编号: 701372
• 分子式: C18H16N6O3
• 平均质量: 364.35804
• 单一同位素质量: 364.1283884
• SMILES: n1(c(=O)c2n(cn1)ccc2)CC(=O)N(Cc1nc(no1)c1ccccc1)C
• Canonical SMILES: O=C(N(Cc1onc(n1)c1ccccc1)C)Cn1ncn2c(c1=O)ccc2
• InChI: InChI=1S/C18H16N6O3/c1-22(10-15-20-17(21-27-15)13-6-3-2-4-7-13)16(25)11-24-18(26)14-8-5-9-23(14)12-19-24/h2-9,12H,10-11H2,1H3
• InChIKey: FWYPEBCODABUHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-{1-oxo-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-2-yl}-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide
• IUPAC传统名: N-methyl-2-{1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl}-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide
• 别名: N-methyl-2-(1-oxopyrrolo[1,2-d][1,2,4]triazin-2(1H)-yl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.561892
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5925678
• LogD (pH = 7.4): 1.5927103
• Log P: 1.5927122
• 摩尔折射率: 107.8689 cm^3
• 极化性: 36.316746 Å^3
• 极化表面积: 96.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.31
• LOG S: -2.98
• 极化表面积: 98.53 Å^2
• 可自由旋转的化学键: 5