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

• ChemBase编号: 510008
• 分子式: C16H16N4O
• 平均质量: 280.32444
• 单一同位素质量: 280.13241115
• SMILES: c12nc([nH]c1CCCNC2=O)Cn1ccc2c1cccc2
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)Cn1ccc2c1cccc2
• InChI: InChI=1S/C16H16N4O/c21-16-15-12(5-3-8-17-16)18-14(19-15)10-20-9-7-11-4-1-2-6-13(11)20/h1-2,4,6-7,9H,3,5,8,10H2,(H,17,21)(H,18,19)
• InChIKey: SKXZYUZMQBRJSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.458492
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.6796514
• LogD (pH = 7.4): 1.6802078
• Log P: 1.683571
• 摩尔折射率: 80.4808 cm^3
• 极化性: 31.33611 Å^3
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.99
• LOG S: -2.95
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 2