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

• ChemBase编号: 708539
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c12nc(c3n(ccn3)C(C)C)[nH]c1CC(c1cc(OC)ccc1)CNC2=O
• Canonical SMILES: COc1cccc(c1)C1CNC(=O)c2c(C1)[nH]c(n2)c1nccn1C(C)C
• InChI: InChI=1S/C20H23N5O2/c1-12(2)25-8-7-21-19(25)18-23-16-10-14(11-22-20(26)17(16)24-18)13-5-4-6-15(9-13)27-3/h4-9,12,14H,10-11H2,1-3H3,(H,22,26)(H,23,24)
• InChIKey: CIOPHMHSZHMMEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-methoxyphenyl)-2-[1-(propan-2-yl)-1H-imidazol-2-yl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 2-(1-isopropylimidazol-2-yl)-7-(3-methoxyphenyl)-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-(1-isopropyl-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: 8.059866
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1137471
• LogD (pH = 7.4): 2.1102312
• Log P: 2.185503
• 摩尔折射率: 123.6737 cm^3
• 极化性: 38.676258 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: 2.35
• LOG S: -3.87
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 4