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

• ChemBase编号: 316499
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: c12c([nH]c(n1)CCN1CCOCC1)CC(CNC2=O)(C)C
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)CCN1CCOCC1)(C)C
• InChI: InChI=1S/C15H24N4O2/c1-15(2)9-11-13(14(20)16-10-15)18-12(17-11)3-4-19-5-7-21-8-6-19/h3-10H2,1-2H3,(H,16,20)(H,17,18)
• InChIKey: GITGQLXTHPXTEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.820667
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7490467
• LogD (pH = 7.4): 0.28068078
• Log P: 0.3395425
• 摩尔折射率: 81.0713 cm^3
• 极化性: 30.943995 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.7
• LOG S: -1.93
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 3