2-(5-ethyl-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: 500179
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: c12nc(c3nc(on3)CC)[nH]c1CC(c1c(OC)cccc1)CNC2=O
• Canonical SMILES: CCc1onc(n1)c1nc2c([nH]1)CC(CNC2=O)c1ccccc1OC
• InChI: InChI=1S/C18H19N5O3/c1-3-14-21-17(23-26-14)16-20-12-8-10(9-19-18(24)15(12)22-16)11-6-4-5-7-13(11)25-2/h4-7,10H,3,8-9H2,1-2H3,(H,19,24)(H,20,22)
• InChIKey: ZXRRFGSEMXDAOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-ethyl-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-ethyl-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-ethyl-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: 6.668437
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1441529
• LogD (pH = 7.4): 1.6084938
• Log P: 2.1685622
• 摩尔折射率: 116.648 cm^3
• 极化性: 35.208534 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: 1.44
• LOG S: -3.0
• 极化表面积: 105.93 Å^2
• 可自由旋转的化学键: 4