1-(2-methylphenyl)-4-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,4-diazepane

• ChemBase编号: 507035
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1c(noc1CN1CCN(c2c(C)cccc2)CCC1)c1ncccc1
• Canonical SMILES: Cc1ccccc1N1CCCN(CC1)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C20H23N5O/c1-16-7-2-3-9-18(16)25-12-6-11-24(13-14-25)15-19-22-20(23-26-19)17-8-4-5-10-21-17/h2-5,7-10H,6,11-15H2,1H3
• InChIKey: QVQJAUPDHXAKFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8392437
• LogD (pH = 7.4): 3.4641995
• Log P: 3.7971573
• 摩尔折射率: 113.8812 cm^3
• 极化性: 39.177765 Å^3
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.63
• LOG S: -3.21
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 4