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

• ChemBase编号: 375102
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: c12c([nH]c(n1)Cc1nc(on1)C(C)C)CC(c1cc(OC)ccc1)CNC2=O
• Canonical SMILES: COc1cccc(c1)C1CNC(=O)c2c(C1)[nH]c(n2)Cc1noc(n1)C(C)C
• InChI: InChI=1S/C20H23N5O3/c1-11(2)20-24-17(25-28-20)9-16-22-15-8-13(10-21-19(26)18(15)23-16)12-5-4-6-14(7-12)27-3/h4-7,11,13H,8-10H2,1-3H3,(H,21,26)(H,22,23)
• InChIKey: GGRXNCGBJHKMBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.453409
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.65983
• LogD (pH = 7.4): 2.664616
• Log P: 2.6680014
• 摩尔折射率: 104.6695 cm^3
• 极化性: 38.773636 Å^3
• 极化表面积: 105.93 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: 6
• 质子供体: 2
• Log P: 1.63
• LOG S: -3.37
• 极化表面积: 105.93 Å^2
• 可自由旋转的化学键: 5