2-[2-(dimethyl-1,2-oxazol-4-yl)ethyl]-7-(2-methoxyphenyl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 585653
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c12c([nH]c(n1)CCc1c(onc1C)C)CC(c1c(OC)cccc1)CNC2=O
• Canonical SMILES: COc1ccccc1C1CNC(=O)c2c(C1)[nH]c(n2)CCc1c(C)noc1C
• InChI: InChI=1S/C21H24N4O3/c1-12-15(13(2)28-25-12)8-9-19-23-17-10-14(11-22-21(26)20(17)24-19)16-6-4-5-7-18(16)27-3/h4-7,14H,8-11H2,1-3H3,(H,22,26)(H,23,24)
• InChIKey: VVRANAFDVITXPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.483024
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.954745
• LogD (pH = 7.4): 2.0011036
• Log P: 2.002049
• 摩尔折射率: 106.5346 cm^3
• 极化性: 39.471085 Å^3
• 极化表面积: 93.04 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: 5
• 质子供体: 2
• Log P: 1.25
• LOG S: -3.03
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 5