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

• ChemBase编号: 727928
• 分子式: C15H17N3O
• 平均质量: 255.31498
• 单一同位素质量: 255.13716218
• SMILES: c12nc([nH]c1CCCNC2=O)c1cc(c(cc1)C)C
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)c1ccc(c(c1)C)C
• InChI: InChI=1S/C15H17N3O/c1-9-5-6-11(8-10(9)2)14-17-12-4-3-7-16-15(19)13(12)18-14/h5-6,8H,3-4,7H2,1-2H3,(H,16,19)(H,17,18)
• InChIKey: RPNWNHIWMQQENJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.937201
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.613764
• LogD (pH = 7.4): 2.6042068
• Log P: 2.6151063
• 摩尔折射率: 85.742 cm^3
• 极化性: 28.570004 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.82
• LOG S: -4.22
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 1