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

• ChemBase编号: 514716
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: c12nc(c3nnc(s3)CC)[nH]c1CC(c1cc(OC)ccc1)CNC2=O
• Canonical SMILES: CCc1nnc(s1)c1nc2c([nH]1)CC(CNC2=O)c1cccc(c1)OC
• InChI: InChI=1S/C18H19N5O2S/c1-3-14-22-23-18(26-14)16-20-13-8-11(9-19-17(24)15(13)21-16)10-5-4-6-12(7-10)25-2/h4-7,11H,3,8-9H2,1-2H3,(H,19,24)(H,20,21)
• InChIKey: JMRDKFBCDBMMPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.241229
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.898636
• LogD (pH = 7.4): 1.5885634
• Log P: 1.9055606
• 摩尔折射率: 121.0536 cm^3
• 极化性: 37.002964 Å^3
• 极化表面积: 92.79 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: 5
• 质子供体: 2
• Log P: 2.06
• LOG S: -3.65
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 4