2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 515022
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: c1(CC(=O)N2CCN(c3c(cncc3)C)CCC2)nonc1C
• Canonical SMILES: O=C(N1CCCN(CC1)c1ccncc1C)Cc1nonc1C
• InChI: InChI=1S/C16H21N5O2/c1-12-11-17-5-4-15(12)20-6-3-7-21(9-8-20)16(22)10-14-13(2)18-23-19-14/h4-5,11H,3,6-10H2,1-2H3
• InChIKey: YHNSCXXWZFAXJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]ethanone
• 别名: 1-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-4-(3-methylpyridin-4-yl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5330478
• LogD (pH = 7.4): -0.4728495
• Log P: 0.4514179
• 摩尔折射率: 87.8696 cm^3
• 极化性: 32.213737 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: 0.55
• LOG S: -1.97
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 3