3-{[ethyl({[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl})amino]methyl}-N-methylpyridin-2-amine

• ChemBase编号: 323662
• 分子式: C14H21N5O2
• 平均质量: 291.34884
• 单一同位素质量: 291.16952494
• SMILES: n1c(onc1COC)CN(Cc1c(nccc1)NC)CC
• Canonical SMILES: COCc1noc(n1)CN(Cc1cccnc1NC)CC
• InChI: InChI=1S/C14H21N5O2/c1-4-19(8-11-6-5-7-16-14(11)15-2)9-13-17-12(10-20-3)18-21-13/h5-7H,4,8-10H2,1-3H3,(H,15,16)
• InChIKey: HWEWXNORPIOTEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[ethyl({[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl})amino]methyl}-N-methylpyridin-2-amine
• IUPAC传统名: 3-{[ethyl({[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl})amino]methyl}-N-methylpyridin-2-amine
• 别名: 3-[(ethyl{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}amino)methyl]-N-methylpyridin-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.4724617
• LogD (pH = 7.4): 1.1807961
• Log P: 1.1992791
• 摩尔折射率: 83.3332 cm^3
• 极化性: 30.398684 Å^3
• 极化表面积: 76.31 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.38
• LOG S: -0.64
• 极化表面积: 76.31 Å^2
• 可自由旋转的化学键: 8