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

• ChemBase编号: 397189
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: c12nc(c3nc(on3)C3CCC3)[nH]c1CC(c1c(OC)cccc1)CNC2=O
• Canonical SMILES: COc1ccccc1C1CNC(=O)c2c(C1)[nH]c(n2)c1noc(n1)C1CCC1
• InChI: InChI=1S/C20H21N5O3/c1-27-15-8-3-2-7-13(15)12-9-14-16(19(26)21-10-12)23-17(22-14)18-24-20(28-25-18)11-5-4-6-11/h2-3,7-8,11-12H,4-6,9-10H2,1H3,(H,21,26)(H,22,23)
• InChIKey: VYORWYVLWRPZNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.6666007
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6305199
• LogD (pH = 7.4): 2.0942044
• Log P: 2.6550286
• 摩尔折射率: 124.0213 cm^3
• 极化性: 38.15562 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.91
• LOG S: -5.27
• 极化表面积: 105.93 Å^2
• 可自由旋转的化学键: 4