2-[5-chloro-2-(propan-2-yloxy)phenyl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 427129
• 分子式: C16H18ClN3O2
• 平均质量: 319.78602
• 单一同位素质量: 319.10875451
• SMILES: c12nc(c3c(OC(C)C)ccc(c3)Cl)[nH]c1CCCNC2=O
• Canonical SMILES: CC(Oc1ccc(cc1c1nc2c([nH]1)CCCNC2=O)Cl)C
• InChI: InChI=1S/C16H18ClN3O2/c1-9(2)22-13-6-5-10(17)8-11(13)15-19-12-4-3-7-18-16(21)14(12)20-15/h5-6,8-9H,3-4,7H2,1-2H3,(H,18,21)(H,19,20)
• InChIKey: YDNCSPUHBWUHPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-chloro-2-(propan-2-yloxy)phenyl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 2-(5-chloro-2-isopropoxyphenyl)-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-(5-chloro-2-isopropoxyphenyl)-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 8.498838
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8071258
• LogD (pH = 7.4): 2.7789507
• Log P: 2.8080199
• 摩尔折射率: 96.095 cm^3
• 极化性: 33.12452 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: 2.96
• LOG S: -5.15
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 3