1-(4-{5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}-1,4-diazepan-1-yl)ethan-1-one

• ChemBase编号: 690905
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: n1c(noc1c1cnc(N2CCN(C(=O)C)CCC2)cc1)c1c(C)cccc1
• Canonical SMILES: CC(=O)N1CCCN(CC1)c1ccc(cn1)c1onc(n1)c1ccccc1C
• InChI: InChI=1S/C21H23N5O2/c1-15-6-3-4-7-18(15)20-23-21(28-24-20)17-8-9-19(22-14-17)26-11-5-10-25(12-13-26)16(2)27/h3-4,6-9,14H,5,10-13H2,1-2H3
• InChIKey: UTDZMSVFIKTUCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}-1,4-diazepan-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}-1,4-diazepan-1-yl)ethanone
• 别名: 1-acetyl-4-{5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl}-1,4-diazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.426834
• LogD (pH = 7.4): 3.5074756
• Log P: 3.5086122
• 摩尔折射率: 129.9999 cm^3
• 极化性: 41.369022 Å^3
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.63
• LOG S: -3.87
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 3