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

• ChemBase编号: 548725
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n1c(noc1CN1CCN(c2c(cncc2)C)CCC1)c1c(C)cccc1
• Canonical SMILES: Cc1cnccc1N1CCCN(CC1)Cc1onc(n1)c1ccccc1C
• InChI: InChI=1S/C21H25N5O/c1-16-6-3-4-7-18(16)21-23-20(27-24-21)15-25-10-5-11-26(13-12-25)19-8-9-22-14-17(19)2/h3-4,6-9,14H,5,10-13,15H2,1-2H3
• InChIKey: RPWWXNLHQMPUEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(3-methylpyridin-4-yl)-1,4-diazepane
• IUPAC传统名: 1-{[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(3-methylpyridin-4-yl)-1,4-diazepane
• 别名: 1-{[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-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): 1.117106
• LogD (pH = 7.4): 2.7167614
• Log P: 3.909851
• 摩尔折射率: 119.2944 cm^3
• 极化性: 40.923603 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: 3.07
• LOG S: -3.47
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 4