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

• ChemBase编号: 491513
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c12nc([nH]c1CC(c1cc(OC)ccc1)CNC2=O)C(O)(CC=C)CC=C
• Canonical SMILES: C=CCC(c1nc2c([nH]1)CC(CNC2=O)c1cccc(c1)OC)(CC=C)O
• InChI: InChI=1S/C21H25N3O3/c1-4-9-21(26,10-5-2)20-23-17-12-15(13-22-19(25)18(17)24-20)14-7-6-8-16(11-14)27-3/h4-8,11,15,26H,1-2,9-10,12-13H2,3H3,(H,22,25)(H,23,24)
• InChIKey: BQARAOZIWZCESZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-hydroxyhepta-1,6-dien-4-yl)-7-(3-methoxyphenyl)-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-(3-methoxyphenyl)-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-(1-allyl-1-hydroxybut-3-en-1-yl)-7-(3-methoxyphenyl)-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 8.971618
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.536556
• LogD (pH = 7.4): 2.528066
• Log P: 2.5381517
• 摩尔折射率: 105.2761 cm^3
• 极化性: 39.83755 Å^3
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.06
• LOG S: -3.64
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 7