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

• ChemBase编号: 490984
• 分子式: C18H17N3O2S
• 平均质量: 339.41148
• 单一同位素质量: 339.1041478
• SMILES: c12nc([nH]c1CC(c1c(OC)cccc1)CNC2=O)c1cscc1
• Canonical SMILES: COc1ccccc1C1CNC(=O)c2c(C1)[nH]c(n2)c1ccsc1
• InChI: InChI=1S/C18H17N3O2S/c1-23-15-5-3-2-4-13(15)12-8-14-16(18(22)19-9-12)21-17(20-14)11-6-7-24-10-11/h2-7,10,12H,8-9H2,1H3,(H,19,22)(H,20,21)
• InChIKey: XZRGWYCKBBGSSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.230907
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7065227
• LogD (pH = 7.4): 2.7041922
• Log P: 2.709811
• 摩尔折射率: 103.7952 cm^3
• 极化性: 35.740604 Å^3
• 极化表面积: 67.01 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: 3
• 质子供体: 2
• Log P: 2.87
• LOG S: -5.21
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 3