1-(5-methyl-1,2-oxazole-3-carbonyl)-4-(3-methylpyridin-4-yl)-1,4-diazepane

• ChemBase编号: 722535
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: c1(noc(c1)C)C(=O)N1CCN(c2c(cncc2)C)CCC1
• Canonical SMILES: Cc1onc(c1)C(=O)N1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C16H20N4O2/c1-12-11-17-5-4-15(12)19-6-3-7-20(9-8-19)16(21)14-10-13(2)22-18-14/h4-5,10-11H,3,6-9H2,1-2H3
• InChIKey: HQKPKARTKJRSPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methyl-1,2-oxazole-3-carbonyl)-4-(3-methylpyridin-4-yl)-1,4-diazepane
• IUPAC传统名: 1-(5-methyl-1,2-oxazole-3-carbonyl)-4-(3-methylpyridin-4-yl)-1,4-diazepane
• 别名: 1-[(5-methyl-3-isoxazolyl)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): 0.33067808
• LogD (pH = 7.4): 0.39087665
• Log P: 1.3151438
• 摩尔折射率: 85.4478 cm^3
• 极化性: 31.023005 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.12
• LOG S: -2.6
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 2