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

• ChemBase编号: 541784
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c12nc([nH]c1CC(CNC2=O)(C)C)c1cc2c(OCCCO2)cc1
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)c1ccc2c(c1)OCCCO2)(C)C
• InChI: InChI=1S/C18H21N3O3/c1-18(2)9-12-15(17(22)19-10-18)21-16(20-12)11-4-5-13-14(8-11)24-7-3-6-23-13/h4-5,8H,3,6-7,9-10H2,1-2H3,(H,19,22)(H,20,21)
• InChIKey: GNHJGMRKLRKUQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-7,7-dimethyl-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)-7,7-dimethyl-1H,5H,6H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-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: 8.894596
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9030666
• LogD (pH = 7.4): 1.8923289
• Log P: 1.9043295
• 摩尔折射率: 100.3521 cm^3
• 极化性: 34.88118 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: 3.06
• LOG S: -5.01
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 1