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

• ChemBase编号: 418546
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: c12nc([nH]c1CC(c1cc(OC)ccc1)CNC2=O)c1c(cncc1)C
• Canonical SMILES: COc1cccc(c1)C1CNC(=O)c2c(C1)[nH]c(n2)c1ccncc1C
• InChI: InChI=1S/C20H20N4O2/c1-12-10-21-7-6-16(12)19-23-17-9-14(11-22-20(25)18(17)24-19)13-4-3-5-15(8-13)26-2/h3-8,10,14H,9,11H2,1-2H3,(H,22,25)(H,23,24)
• InChIKey: XJCPPWHOESFPKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.355396
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1476412
• LogD (pH = 7.4): 2.2198446
• Log P: 2.2251182
• 摩尔折射率: 109.5737 cm^3
• 极化性: 37.94282 Å^3
• 极化表面积: 79.9 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: 2.18
• LOG S: -4.88
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 3