2-(hydroxymethyl)-7-(2-methoxyphenyl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 543344
• 分子式: C15H17N3O3
• 平均质量: 287.31378
• 单一同位素质量: 287.12699142
• SMILES: c12c([nH]c(n1)CO)CC(c1c(OC)cccc1)CNC2=O
• Canonical SMILES: COc1ccccc1C1CNC(=O)c2c(C1)[nH]c(n2)CO
• InChI: InChI=1S/C15H17N3O3/c1-21-12-5-3-2-4-10(12)9-6-11-14(15(20)16-7-9)18-13(8-19)17-11/h2-5,9,19H,6-8H2,1H3,(H,16,20)(H,17,18)
• InChIKey: CIWVEDGOLJODFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.139576
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.2081897
• LogD (pH = 7.4): 0.20351776
• Log P: 0.21041553
• 摩尔折射率: 77.7307 cm^3
• 极化性: 29.304634 Å^3
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.19
• LOG S: -2.44
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 3