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

• ChemBase编号: 543106
• 分子式: C17H18N4O
• 平均质量: 294.35102
• 单一同位素质量: 294.14806122
• SMILES: c12nc([nH]c1CC(CNC2=O)(C)C)c1c2c([nH]cc2)ccc1
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)c1cccc2c1cc[nH]2)(C)C
• InChI: InChI=1S/C17H18N4O/c1-17(2)8-13-14(16(22)19-9-17)21-15(20-13)11-4-3-5-12-10(11)6-7-18-12/h3-7,18H,8-9H2,1-2H3,(H,19,22)(H,20,21)
• InChIKey: VAKDUFSGAYGURM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.732972
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.4289727
• LogD (pH = 7.4): 2.4127343
• Log P: 2.4299994
• 摩尔折射率: 95.6158 cm^3
• 极化性: 33.952045 Å^3
• 极化表面积: 73.57 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: 3
• Log P: 2.9
• LOG S: -3.82
• 极化表面积: 73.57 Å^2
• 可自由旋转的化学键: 1