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

• ChemBase编号: 423782
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: c12nc(c3nc(no3)C(C)(C)C)[nH]c1CC(c1c(OC)cccc1)CNC2=O
• Canonical SMILES: COc1ccccc1C1CNC(=O)c2c(C1)[nH]c(n2)c1onc(n1)C(C)(C)C
• InChI: InChI=1S/C20H23N5O3/c1-20(2,3)19-24-18(28-25-19)16-22-13-9-11(10-21-17(26)15(13)23-16)12-7-5-6-8-14(12)27-4/h5-8,11H,9-10H2,1-4H3,(H,21,26)(H,22,23)
• InChIKey: SJPFJDXVAHLBAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 2.598494
• Log P: 3.295138
• 摩尔折射率: 125.5977 cm^3
• 极化性: 38.87435 Å^3
• 极化表面积: 105.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 6.276661
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.2380793

Provided by Chembridge

• Log P: 2.23
• LOG S: -3.88
• 极化表面积: 105.93 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 2