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

• ChemBase编号: 758817
• 分子式: C17H18N4O
• 平均质量: 294.35102
• 单一同位素质量: 294.14806122
• SMILES: c12nc([nH]c1CCCNC2=O)CCn1ccc2c1cccc2
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)CCn1ccc2c1cccc2
• InChI: InChI=1S/C17H18N4O/c22-17-16-13(5-3-9-18-17)19-15(20-16)8-11-21-10-7-12-4-1-2-6-14(12)21/h1-2,4,6-7,10H,3,5,8-9,11H2,(H,18,22)(H,19,20)
• InChIKey: FCFMKHNKHOTURB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.83672
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.9112471
• LogD (pH = 7.4): 1.919074
• Log P: 1.9205837
• 摩尔折射率: 85.1802 cm^3
• 极化性: 33.100742 Å^3
• 极化表面积: 62.71 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: 2
• 质子供体: 2
• Log P: 2.09
• LOG S: -3.13
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 3