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

• ChemBase编号: 457751
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c12nc([nH]c1CC(c1c(OC)cccc1)CNC2=O)C1CCOCC1
• Canonical SMILES: COc1ccccc1C1CNC(=O)c2c(C1)[nH]c(n2)C1CCOCC1
• InChI: InChI=1S/C19H23N3O3/c1-24-16-5-3-2-4-14(16)13-10-15-17(19(23)20-11-13)22-18(21-15)12-6-8-25-9-7-12/h2-5,12-13H,6-11H2,1H3,(H,20,23)(H,21,22)
• InChIKey: HLHYNWNHGZOOTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.297197
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4169555
• LogD (pH = 7.4): 1.4477721
• Log P: 1.4486693
• 摩尔折射率: 94.7792 cm^3
• 极化性: 35.92262 Å^3
• 极化表面积: 76.24 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: 4
• 质子供体: 2
• Log P: 0.84
• LOG S: -2.4
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 3