1-(6-hydroxy-1,4-oxazepan-4-yl)-4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-1-one

• ChemBase编号: 333141
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: c1(nc(on1)CCCC(=O)N1CC(O)COCC1)c1c(C)cccc1
• Canonical SMILES: OC1COCCN(C1)C(=O)CCCc1onc(n1)c1ccccc1C
• InChI: InChI=1S/C18H23N3O4/c1-13-5-2-3-6-15(13)18-19-16(25-20-18)7-4-8-17(23)21-9-10-24-12-14(22)11-21/h2-3,5-6,14,22H,4,7-12H2,1H3
• InChIKey: SEEHSLPWGLPDNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-hydroxy-1,4-oxazepan-4-yl)-4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-1-one
• IUPAC传统名: 1-(6-hydroxy-1,4-oxazepan-4-yl)-4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-1-one
• 别名: 4-{4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]butanoyl}-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.078998
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8276963
• LogD (pH = 7.4): 1.8276963
• Log P: 1.8276964
• 摩尔折射率: 103.714 cm^3
• 极化性: 35.873154 Å^3
• 极化表面积: 88.69 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: 1
• Log P: 1.83
• LOG S: -3.28
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 5