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

• ChemBase编号: 467274
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c12nc([nH]c1CC(c1c(OC)cccc1)CNC2=O)C(=O)N1CCNCC1
• Canonical SMILES: COc1ccccc1C1CNC(=O)c2c(C1)[nH]c(n2)C(=O)N1CCNCC1
• InChI: InChI=1S/C19H23N5O3/c1-27-15-5-3-2-4-13(15)12-10-14-16(18(25)21-11-12)23-17(22-14)19(26)24-8-6-20-7-9-24/h2-5,12,20H,6-11H2,1H3,(H,21,25)(H,22,23)
• InChIKey: DAGWVDZOCRDGFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.660001
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.253373
• LogD (pH = 7.4): -1.0909463
• Log P: -1.2219008
• 摩尔折射率: 100.6922 cm^3
• 极化性: 37.863544 Å^3
• 极化表面积: 99.35 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: 5
• 质子供体: 3
• Log P: -0.17
• LOG S: -3.06
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 3