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

• ChemBase编号: 511628
• 分子式: C21H21N3O2S
• 平均质量: 379.47534
• 单一同位素质量: 379.13544793
• SMILES: c12nc([nH]c1CC(c1c(OC)cccc1)CNC2=O)c1cc(SC)ccc1
• Canonical SMILES: COc1ccccc1C1CNC(=O)c2c(C1)[nH]c(n2)c1cccc(c1)SC
• InChI: InChI=1S/C21H21N3O2S/c1-26-18-9-4-3-8-16(18)14-11-17-19(21(25)22-12-14)24-20(23-17)13-6-5-7-15(10-13)27-2/h3-10,14H,11-12H2,1-2H3,(H,22,25)(H,23,24)
• InChIKey: QXIKKYHGINCDCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.396907
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5533226
• LogD (pH = 7.4): 3.553717
• Log P: 3.5575862
• 摩尔折射率: 119.4483 cm^3
• 极化性: 41.961586 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.54
• LOG S: -6.17
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 4