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

• ChemBase编号: 662435
• 分子式: C16H23N3O2
• 平均质量: 289.37272
• 单一同位素质量: 289.17902699
• SMILES: c12nc([nH]c1CC(CNC2=O)(C)C)C(O)(CC=C)CC=C
• Canonical SMILES: C=CCC(c1nc2c([nH]1)CC(CNC2=O)(C)C)(CC=C)O
• InChI: InChI=1S/C16H23N3O2/c1-5-7-16(21,8-6-2)14-18-11-9-15(3,4)10-17-13(20)12(11)19-14/h5-6,21H,1-2,7-10H2,3-4H3,(H,17,20)(H,18,19)
• InChIKey: GTMGYKFIILKILO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-hydroxyhepta-1,6-dien-4-yl)-7,7-dimethyl-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 2-(4-hydroxyhepta-1,6-dien-4-yl)-7,7-dimethyl-1H,5H,6H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-(1-allyl-1-hydroxybut-3-en-1-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: 8.328323
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.9391612
• LogD (pH = 7.4): 1.897828
• Log P: 1.94002
• 摩尔折射率: 83.116 cm^3
• 极化性: 31.487864 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.63
• LOG S: -2.7
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 5