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

• ChemBase编号: 755404
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c12nc([nH]c1CC(c1cc(OC)ccc1)CNC2=O)c1n(ccn1)C
• Canonical SMILES: COc1cccc(c1)C1CNC(=O)c2c(C1)[nH]c(n2)c1nccn1C
• InChI: InChI=1S/C18H19N5O2/c1-23-7-6-19-17(23)16-21-14-9-12(10-20-18(24)15(14)22-16)11-4-3-5-13(8-11)25-2/h3-8,12H,9-10H2,1-2H3,(H,20,24)(H,21,22)
• InChIKey: IYRMNOMHCBPMOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.070847
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3334929
• LogD (pH = 7.4): 1.3384241
• Log P: 1.41212
• 摩尔折射率: 114.5063 cm^3
• 极化性: 35.002583 Å^3
• 极化表面积: 84.83 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: 2
• Log P: 1.51
• LOG S: -4.16
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 3