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

• ChemBase编号: 790065
• 分子式: C14H15N3O2
• 平均质量: 257.2878
• 单一同位素质量: 257.11642674
• SMILES: c12nc([nH]c1CCCNC2=O)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CCCNC2=O
• InChI: InChI=1S/C14H15N3O2/c1-19-10-5-2-4-9(8-10)13-16-11-6-3-7-15-14(18)12(11)17-13/h2,4-5,8H,3,6-7H2,1H3,(H,15,18)(H,16,17)
• InChIKey: NYTCTLDWDQIKAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.839592
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4294424
• LogD (pH = 7.4): 1.417007
• Log P: 1.4305923
• 摩尔折射率: 82.1228 cm^3
• 极化性: 27.562302 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.89
• LOG S: -3.37
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 2