7-(3-methoxyphenyl)-2-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 344504
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: c12nc(c3nc(on3)CC(C)C)[nH]c1CC(c1cc(OC)ccc1)CNC2=O
• Canonical SMILES: COc1cccc(c1)C1CNC(=O)c2c(C1)[nH]c(n2)c1noc(n1)CC(C)C
• InChI: InChI=1S/C20H23N5O3/c1-11(2)7-16-23-19(25-28-16)18-22-15-9-13(10-21-20(26)17(15)24-18)12-5-4-6-14(8-12)27-3/h4-6,8,11,13H,7,9-10H2,1-3H3,(H,21,26)(H,22,24)
• InChIKey: FUPFBKSYSLJKDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-methoxyphenyl)-2-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 7-(3-methoxyphenyl)-2-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-(5-isobutyl-1,2,4-oxadiazol-3-yl)-7-(3-methoxyphenyl)-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 6.6686125
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8723323
• LogD (pH = 7.4): 2.336736
• Log P: 2.896732
• 摩尔折射率: 125.7976 cm^3
• 极化性: 38.87203 Å^3
• 极化表面积: 105.93 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: 2
• Log P: 2.77
• LOG S: -5.38
• 极化表面积: 105.93 Å^2
• 可自由旋转的化学键: 5