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

• ChemBase编号: 518093
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: c12c([nH]c(n1)CCCc1ccccc1)CC(CNC2=O)(C)C
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)CCCc1ccccc1)(C)C
• InChI: InChI=1S/C18H23N3O/c1-18(2)11-14-16(17(22)19-12-18)21-15(20-14)10-6-9-13-7-4-3-5-8-13/h3-5,7-8H,6,9-12H2,1-2H3,(H,19,22)(H,20,21)
• InChIKey: YECTZZFEVCEEMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.941173
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.1409607
• LogD (pH = 7.4): 3.151761
• Log P: 3.153009
• 摩尔折射率: 87.7923 cm^3
• 极化性: 33.42555 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.55
• LOG S: -4.4
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 4