2-[2-(3,4-diethoxyphenyl)ethyl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 316976
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c12nc([nH]c1CCCNC2=O)CCc1cc(c(cc1)OCC)OCC
• Canonical SMILES: CCOc1cc(CCc2nc3c([nH]2)CCCNC3=O)ccc1OCC
• InChI: InChI=1S/C19H25N3O3/c1-3-24-15-9-7-13(12-16(15)25-4-2)8-10-17-21-14-6-5-11-20-19(23)18(14)22-17/h7,9,12H,3-6,8,10-11H2,1-2H3,(H,20,23)(H,21,22)
• InChIKey: YEKDLYBYHFMGFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.963333
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.351318
• LogD (pH = 7.4): 2.3625417
• Log P: 2.36374
• 摩尔折射率: 96.7452 cm^3
• 极化性: 36.63092 Å^3
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.7
• LOG S: -4.01
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 7