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

• ChemBase编号: 602010
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c12nc([nH]c1CC(c1c(OC)cccc1)CNC2=O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C1CNC(=O)c2c(C1)[nH]c(n2)c1ccccc1OC
• InChI: InChI=1S/C21H21N3O3/c1-26-17-9-5-3-7-14(17)13-11-16-19(21(25)22-12-13)24-20(23-16)15-8-4-6-10-18(15)27-2/h3-10,13H,11-12H2,1-2H3,(H,22,25)(H,23,24)
• InChIKey: QFYUAVTXTBMUNJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.087702
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.769226
• LogD (pH = 7.4): 2.7639353
• Log P: 2.7716978
• 摩尔折射率: 113.1526 cm^3
• 极化性: 39.596676 Å^3
• 极化表面积: 76.24 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: 2.4
• LOG S: -3.9
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 4