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

• ChemBase编号: 644344
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: c12c([nH]c(n1)CCN(c1ccccc1)C)CC(CNC2=O)(C)C
• Canonical SMILES: CN(c1ccccc1)CCc1nc2c([nH]1)CC(CNC2=O)(C)C
• InChI: InChI=1S/C18H24N4O/c1-18(2)11-14-16(17(23)19-12-18)21-15(20-14)9-10-22(3)13-7-5-4-6-8-13/h4-8H,9-12H2,1-3H3,(H,19,23)(H,20,21)
• InChIKey: CAGMVISPZGCUMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.8174925
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3739223
• LogD (pH = 7.4): 2.4466822
• Log P: 2.4491632
• 摩尔折射率: 92.4953 cm^3
• 极化性: 34.641544 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.84
• LOG S: -3.9
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4