1-(5-ethyl-1,3-oxazole-4-carbonyl)-4-(3-methylpyridin-4-yl)-1,4-diazepane

• ChemBase编号: 385488
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(C(=O)N2CCN(c3c(cncc3)C)CCC2)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)N1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C17H22N4O2/c1-3-15-16(19-12-23-15)17(22)21-8-4-7-20(9-10-21)14-5-6-18-11-13(14)2/h5-6,11-12H,3-4,7-10H2,1-2H3
• InChIKey: HGKLUHXDUXCCNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-ethyl-1,3-oxazole-4-carbonyl)-4-(3-methylpyridin-4-yl)-1,4-diazepane
• IUPAC传统名: 1-(5-ethyl-1,3-oxazole-4-carbonyl)-4-(3-methylpyridin-4-yl)-1,4-diazepane
• 别名: 1-[(5-ethyl-1,3-oxazol-4-yl)carbonyl]-4-(3-methyl-4-pyridinyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.43054643
• LogD (pH = 7.4): 0.490745
• Log P: 1.4150121
• 摩尔折射率: 89.2392 cm^3
• 极化性: 32.854294 Å^3
• 极化表面积: 62.47 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: 4
• 质子供体: 0
• Log P: 0.45
• LOG S: -1.88
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3