methyl[(3-methylpyridin-4-yl)methyl][(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amine

• ChemBase编号: 427959
• 分子式: C17H18N4O
• 平均质量: 294.35102
• 单一同位素质量: 294.14806122
• SMILES: n1c(noc1CN(Cc1c(cncc1)C)C)c1ccccc1
• Canonical SMILES: CN(Cc1ccncc1C)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C17H18N4O/c1-13-10-18-9-8-15(13)11-21(2)12-16-19-17(20-22-16)14-6-4-3-5-7-14/h3-10H,11-12H2,1-2H3
• InChIKey: NDEIGPCLPKXADJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9657569
• LogD (pH = 7.4): 3.1606405
• Log P: 3.2392235
• 摩尔折射率: 97.4518 cm^3
• 极化性: 33.226685 Å^3
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.15
• LOG S: -1.75
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 5