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

• ChemBase编号: 485381
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: c12nc([nH]c1CC(CNC2=O)(C)C)C1Oc2c(OC1)cccc2
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)C1COc2c(O1)cccc2)(C)C
• InChI: InChI=1S/C17H19N3O3/c1-17(2)7-10-14(16(21)18-9-17)20-15(19-10)13-8-22-11-5-3-4-6-12(11)23-13/h3-6,13H,7-9H2,1-2H3,(H,18,21)(H,19,20)
• InChIKey: SMIJDWBEVDJFDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1,4-benzodioxin-2-yl)-7,7-dimethyl-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 2-(2,3-dihydro-1,4-benzodioxin-2-yl)-7,7-dimethyl-1H,5H,6H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-(2,3-dihydro-1,4-benzodioxin-2-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: 8.346395
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.828347
• LogD (pH = 7.4): 1.7886225
• Log P: 1.8291954
• 摩尔折射率: 84.07 cm^3
• 极化性: 32.386143 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: 2.49
• LOG S: -3.61
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 1