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

• ChemBase编号: 379818
• 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(c1c(OC)cccc1)CNC2=O
• Canonical SMILES: CCc1nnc(s1)c1nc2c([nH]1)CC(CNC2=O)c1ccccc1OC
• InChI: InChI=1S/C18H19N5O2S/c1-3-14-22-23-18(26-14)16-20-12-8-10(9-19-17(24)15(12)21-16)11-6-4-5-7-13(11)25-2/h4-7,10H,3,8-9H2,1-2H3,(H,19,24)(H,20,21)
• InChIKey: OZLGBELCWNNMDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.2406106
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8986264
• LogD (pH = 7.4): 1.5882912
• Log P: 1.9055606
• 摩尔折射率: 121.0536 cm^3
• 极化性: 37.00311 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: 1.66
• LOG S: -3.3
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 4