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

• ChemBase编号: 542059
• 分子式: C16H17N3O3
• 平均质量: 299.32448
• 单一同位素质量: 299.12699142
• SMILES: c12nc([nH]c1CCCNC2=O)c1cc2c(OCCCO2)cc1
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C16H17N3O3/c20-16-14-11(3-1-6-17-16)18-15(19-14)10-4-5-12-13(9-10)22-8-2-7-21-12/h4-5,9H,1-3,6-8H2,(H,17,20)(H,18,19)
• InChIKey: IPFUYAXQHYZRMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 8.906409
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1600847
• LogD (pH = 7.4): 1.1496712
• Log P: 1.1613559
• 摩尔折射率: 91.4824 cm^3
• 极化性: 31.20606 Å^3
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.02
• LOG S: -3.11
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 1