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

• ChemBase编号: 640498
• 分子式: C16H19N3O2
• 平均质量: 285.34096
• 单一同位素质量: 285.14772686
• SMILES: c12c([nH]c(n1)COc1ccccc1)CC(CNC2=O)(C)C
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)COc1ccccc1)(C)C
• InChI: InChI=1S/C16H19N3O2/c1-16(2)8-12-14(15(20)17-10-16)19-13(18-12)9-21-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3,(H,17,20)(H,18,19)
• InChIKey: PPKLXKBUNMVKRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.480306
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9456236
• LogD (pH = 7.4): 1.9161556
• Log P: 1.9464353
• 摩尔折射率: 79.8305 cm^3
• 极化性: 30.574802 Å^3
• 极化表面积: 67.01 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: 3
• 质子供体: 2
• Log P: 2.5
• LOG S: -3.41
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 3