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

• ChemBase编号: 372745
• 分子式: C19H21N5O4
• 平均质量: 383.40114
• 单一同位素质量: 383.15935418
• SMILES: c12c([nH]c(n1)Cc1nc(no1)COC)CC(c1cc(OC)ccc1)CNC2=O
• Canonical SMILES: COCc1noc(n1)Cc1[nH]c2c(n1)C(=O)NCC(C2)c1cccc(c1)OC
• InChI: InChI=1S/C19H21N5O4/c1-26-10-16-22-17(28-24-16)8-15-21-14-7-12(9-20-19(25)18(14)23-15)11-4-3-5-13(6-11)27-2/h3-6,12H,7-10H2,1-2H3,(H,20,25)(H,21,23)
• InChIKey: UXZDQRXCCAPPPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-7-(3-methoxyphenyl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-7-(3-methoxyphenyl)-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-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: 9.364308
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2457271
• LogD (pH = 7.4): 1.2486863
• Log P: 1.2528002
• 摩尔折射率: 101.9215 cm^3
• 极化性: 37.746754 Å^3
• 极化表面积: 115.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.21
• LOG S: -3.48
• 极化表面积: 115.16 Å^2
• 可自由旋转的化学键: 6