2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)-7,7-dimethyl-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 761025
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: c12nc(c3nc(on3)C3CCCC3)[nH]c1CC(CNC2=O)(C)C
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)c1noc(n1)C1CCCC1)(C)C
• InChI: InChI=1S/C16H21N5O2/c1-16(2)7-10-11(14(22)17-8-16)19-12(18-10)13-20-15(23-21-13)9-5-3-4-6-9/h9H,3-8H2,1-2H3,(H,17,22)(H,18,19)
• InChIKey: CNXHLFWQZBZROU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)-7,7-dimethyl-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)-7,7-dimethyl-1H,5H,6H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-(5-cyclopentyl-1,2,4-oxadiazol-3-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: 6.0638933
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4599297
• LogD (pH = 7.4): 1.8007432
• Log P: 2.5483577
• 摩尔折射率: 106.4622 cm^3
• 极化性: 31.654884 Å^3
• 极化表面积: 96.7 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: 5
• 质子供体: 2
• Log P: 2.43
• LOG S: -3.58
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 2