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

• ChemBase编号: 742021
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: n1c(onc1C)c1cnc(N2CCN(c3c(cncc3)C)CCC2)cc1
• Canonical SMILES: Cc1noc(n1)c1ccc(nc1)N1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C19H22N6O/c1-14-12-20-7-6-17(14)24-8-3-9-25(11-10-24)18-5-4-16(13-21-18)19-22-15(2)23-26-19/h4-7,12-13H,3,8-11H2,1-2H3
• InChIKey: HXLJUSJYOUTZSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 0
• Log P: 2.67
• LOG S: -4.04
• 极化表面积: 71.18 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.0201356
• LogD (pH = 7.4): 2.1656096
• Log P: 3.1146927
• 摩尔折射率: 113.2836 cm^3
• 极化性: 37.79609 Å^3
• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 3