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

• ChemBase编号: 448790
• 分子式: C21H21N3O
• 平均质量: 331.41094
• 单一同位素质量: 331.16846231
• SMILES: c12nc([nH]c1CCCNC2=O)C(c1ccccc1)(c1ccccc1)C
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)C(c1ccccc1)(c1ccccc1)C
• InChI: InChI=1S/C21H21N3O/c1-21(15-9-4-2-5-10-15,16-11-6-3-7-12-16)20-23-17-13-8-14-22-19(25)18(17)24-20/h2-7,9-12H,8,13-14H2,1H3,(H,22,25)(H,23,24)
• InChIKey: QICMORGIWANVIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.141407
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.7515278
• LogD (pH = 7.4): 3.7468338
• Log P: 3.7537024
• 摩尔折射率: 99.7692 cm^3
• 极化性: 37.568127 Å^3
• 极化表面积: 57.78 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: 3.67
• LOG S: -4.75
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 3