5-[7-(3-methoxyphenyl)-4-oxo-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-2-yl]-N-methyl-1,2,4-oxadiazole-3-carboxamide

• ChemBase编号: 742901
• 分子式: C18H18N6O4
• 平均质量: 382.37332
• 单一同位素质量: 382.13895309
• SMILES: c12nc(c3nc(no3)C(=O)NC)[nH]c1CC(c1cc(OC)ccc1)CNC2=O
• Canonical SMILES: CNC(=O)c1noc(n1)c1nc2c([nH]1)CC(CNC2=O)c1cccc(c1)OC
• InChI: InChI=1S/C18H18N6O4/c1-19-17(26)14-23-18(28-24-14)15-21-12-7-10(8-20-16(25)13(12)22-15)9-4-3-5-11(6-9)27-2/h3-6,10H,7-8H2,1-2H3,(H,19,26)(H,20,25)(H,21,22)
• InChIKey: HWEJARFKILFZHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[7-(3-methoxyphenyl)-4-oxo-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-2-yl]-N-methyl-1,2,4-oxadiazole-3-carboxamide
• IUPAC传统名: 5-[7-(3-methoxyphenyl)-4-oxo-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-2-yl]-N-methyl-1,2,4-oxadiazole-3-carboxamide
• 别名: 5-[7-(3-methoxyphenyl)-4-oxo-1,4,5,6,7,8-hexahydroimidazo[4,5-c]azepin-2-yl]-N-methyl-1,2,4-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 6.2361264
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.65711147
• LogD (pH = 7.4): 0.0116228685
• Log P: 0.71923697
• 摩尔折射率: 120.9069 cm^3
• 极化性: 36.38477 Å^3
• 极化表面积: 135.03 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: 7
• 质子供体: 3
• Log P: 0.99
• LOG S: -2.82
• 极化表面积: 135.03 Å^2
• 可自由旋转的化学键: 4