2-{2-[bis(2-hydroxyethyl)amino]ethyl}-7,7-dimethyl-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 621639
• 分子式: C15H26N4O3
• 平均质量: 310.39194
• 单一同位素质量: 310.20049071
• SMILES: c12c([nH]c(n1)CCN(CCO)CCO)CC(CNC2=O)(C)C
• Canonical SMILES: OCCN(CCc1nc2c([nH]1)CC(CNC2=O)(C)C)CCO
• InChI: InChI=1S/C15H26N4O3/c1-15(2)9-11-13(14(22)16-10-15)18-12(17-11)3-4-19(5-7-20)6-8-21/h20-21H,3-10H2,1-2H3,(H,16,22)(H,17,18)
• InChIKey: FOYULZQDSPCNRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[bis(2-hydroxyethyl)amino]ethyl}-7,7-dimethyl-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 2-{2-[bis(2-hydroxyethyl)amino]ethyl}-7,7-dimethyl-1H,5H,6H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-{2-[bis(2-hydroxyethyl)amino]ethyl}-7,7-dimethyl-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 9.821653
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -3.4505622
• LogD (pH = 7.4): -1.6745197
• Log P: -0.93058175
• 摩尔折射率: 84.5814 cm^3
• 极化性: 32.242466 Å^3
• 极化表面积: 101.48 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: 5
• 质子供体: 4
• Log P: -0.28
• LOG S: -2.54
• 极化表面积: 101.48 Å^2
• 可自由旋转的化学键: 7