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

• ChemBase编号: 865042
• 分子式: C20H22N4O2S
• 平均质量: 382.47928
• 单一同位素质量: 382.14634696
• SMILES: c12nc(c3c(nc(s3)CC)C)[nH]c1CC(c1c(OC)cccc1)CNC2=O
• Canonical SMILES: CCc1nc(c(s1)c1nc2c([nH]1)CC(CNC2=O)c1ccccc1OC)C
• InChI: InChI=1S/C20H22N4O2S/c1-4-16-22-11(2)18(27-16)19-23-14-9-12(10-21-20(25)17(14)24-19)13-7-5-6-8-15(13)26-3/h5-8,12H,4,9-10H2,1-3H3,(H,21,25)(H,23,24)
• InChIKey: JHLNBSBDSNHBIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.480819
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5383441
• LogD (pH = 7.4): 2.5095851
• Log P: 2.5398388
• 摩尔折射率: 115.341 cm^3
• 极化性: 40.24034 Å^3
• 极化表面积: 79.9 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: 4
• 质子供体: 2
• Log P: 3.07
• LOG S: -4.61
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 4