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

• ChemBase编号: 509739
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c12nc([nH]c1CC(c1cc(OC)ccc1)CNC2=O)c1n(ccn1)CC
• Canonical SMILES: COc1cccc(c1)C1CNC(=O)c2c(C1)[nH]c(n2)c1nccn1CC
• InChI: InChI=1S/C19H21N5O2/c1-3-24-8-7-20-18(24)17-22-15-10-13(11-21-19(25)16(15)23-17)12-5-4-6-14(9-12)26-2/h4-9,13H,3,10-11H2,1-2H3,(H,21,25)(H,22,23)
• InChIKey: XGNCFXYMTNJEHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.065363
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6938065
• LogD (pH = 7.4): 1.6944505
• Log P: 1.7689279
• 摩尔折射率: 119.2549 cm^3
• 极化性: 36.838985 Å^3
• 极化表面积: 84.83 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: 2.04
• LOG S: -4.68
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 4