2-{3-[(dimethylamino)methyl]phenyl}-7-(3-methoxyphenyl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 768173
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: c12nc([nH]c1CC(c1cc(OC)ccc1)CNC2=O)c1cc(CN(C)C)ccc1
• Canonical SMILES: COc1cccc(c1)C1CNC(=O)c2c(C1)[nH]c(n2)c1cccc(c1)CN(C)C
• InChI: InChI=1S/C23H26N4O2/c1-27(2)14-15-6-4-8-17(10-15)22-25-20-12-18(13-24-23(28)21(20)26-22)16-7-5-9-19(11-16)29-3/h4-11,18H,12-14H2,1-3H3,(H,24,28)(H,25,26)
• InChIKey: CAMLSEAYRQGBQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.433938
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.33536708
• LogD (pH = 7.4): 1.2594779
• Log P: 2.5042143
• 摩尔折射率: 125.2321 cm^3
• 极化性: 44.129215 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.18
• LOG S: -5.52
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5