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

• ChemBase编号: 344396
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: n1c(noc1c1ccccc1)N1CCN(c2cc(ncc2)C)CCC1
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)c1noc(n1)c1ccccc1
• InChI: InChI=1S/C19H21N5O/c1-15-14-17(8-9-20-15)23-10-5-11-24(13-12-23)19-21-18(25-22-19)16-6-3-2-4-7-16/h2-4,6-9,14H,5,10-13H2,1H3
• InChIKey: CPFPNYRNHFMEFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpyridin-4-yl)-4-(5-phenyl-1,2,4-oxadiazol-3-yl)-1,4-diazepane
• IUPAC传统名: 1-(2-methylpyridin-4-yl)-4-(5-phenyl-1,2,4-oxadiazol-3-yl)-1,4-diazepane
• 别名: 1-(2-methyl-4-pyridinyl)-4-(5-phenyl-1,2,4-oxadiazol-3-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): 1.7268312
• LogD (pH = 7.4): 1.9217799
• Log P: 3.174769
• 摩尔折射率: 109.9989 cm^3
• 极化性: 36.922024 Å^3
• 极化表面积: 58.29 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: 2.63
• LOG S: -3.89
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 3