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

• ChemBase编号: 583254
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c12nc([nH]c1CC(c1c(OC)cccc1)CNC2=O)C1(COCC)CCC1
• Canonical SMILES: CCOCC1(CCC1)c1nc2c([nH]1)CC(CNC2=O)c1ccccc1OC
• InChI: InChI=1S/C21H27N3O3/c1-3-27-13-21(9-6-10-21)20-23-16-11-14(12-22-19(25)18(16)24-20)15-7-4-5-8-17(15)26-2/h4-5,7-8,14H,3,6,9-13H2,1-2H3,(H,22,25)(H,23,24)
• InChIKey: JDLGLSSEDRLYRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.915199
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5119357
• LogD (pH = 7.4): 2.525849
• Log P: 2.5272062
• 摩尔折射率: 103.8042 cm^3
• 极化性: 39.596214 Å^3
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.91
• LOG S: -3.52
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 6