N-methyl-4-{3-[(4-methylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl}aniline

• ChemBase编号: 376652
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: n1c(noc1c1ccc(NC)cc1)CN1CCN(CC1)C
• Canonical SMILES: CNc1ccc(cc1)c1onc(n1)CN1CCN(CC1)C
• InChI: InChI=1S/C15H21N5O/c1-16-13-5-3-12(4-6-13)15-17-14(18-21-15)11-20-9-7-19(2)8-10-20/h3-6,16H,7-11H2,1-2H3
• InChIKey: RCKJKGWVJQEMLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-{3-[(4-methylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl}aniline
• IUPAC传统名: N-methyl-4-{3-[(4-methylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl}aniline
• 别名: N-methyl-4-{3-[(4-methylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl}aniline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.51595426
• LogD (pH = 7.4): 1.1834867
• Log P: 1.6312972
• 摩尔折射率: 96.073 cm^3
• 极化性: 32.063362 Å^3
• 极化表面积: 57.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.42
• LOG S: -1.5
• 极化表面积: 57.43 Å^2
• 可自由旋转的化学键: 4