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

• ChemBase编号: 476589
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c1(noc(c1)c1ccccc1)C(=O)N1CCN(c2c(cncc2)C)CCC1
• Canonical SMILES: O=C(c1noc(c1)c1ccccc1)N1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C21H22N4O2/c1-16-15-22-9-8-19(16)24-10-5-11-25(13-12-24)21(26)18-14-20(27-23-18)17-6-3-2-4-7-17/h2-4,6-9,14-15H,5,10-13H2,1H3
• InChIKey: FZLBMILBBAUNNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6983433
• LogD (pH = 7.4): 1.7585418
• Log P: 2.6828089
• 摩尔折射率: 105.3118 cm^3
• 极化性: 40.184044 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: 1.33
• LOG S: -2.98
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3