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

• ChemBase编号: 601810
• 分子式: C14H13F2N3O2
• 平均质量: 293.2687264
• 单一同位素质量: 293.09758311
• SMILES: c12nc(c3c(c(ccc3F)OC)F)[nH]c1CCCNC2=O
• Canonical SMILES: COc1ccc(c(c1F)c1[nH]c2c(n1)C(=O)NCCC2)F
• InChI: InChI=1S/C14H13F2N3O2/c1-21-9-5-4-7(15)10(11(9)16)13-18-8-3-2-6-17-14(20)12(8)19-13/h4-5H,2-3,6H2,1H3,(H,17,20)(H,18,19)
• InChIKey: HKMMBTXNALDLTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.811868
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7139812
• LogD (pH = 7.4): 1.5939409
• Log P: 1.7159961
• 摩尔折射率: 82.5556 cm^3
• 极化性: 27.036697 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.08
• LOG S: -3.97
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 2