methyl(oxan-2-ylmethyl){[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine

• ChemBase编号: 548841
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: n1c(noc1CN(CC1OCCCC1)C)c1ncccc1
• Canonical SMILES: CN(Cc1onc(n1)c1ccccn1)CC1CCCCO1
• InChI: InChI=1S/C15H20N4O2/c1-19(10-12-6-3-5-9-20-12)11-14-17-15(18-21-14)13-7-2-4-8-16-13/h2,4,7-8,12H,3,5-6,9-11H2,1H3
• InChIKey: ZXALBUQTPAMJAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(oxan-2-ylmethyl){[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: methyl(oxan-2-ylmethyl){[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: N-methyl-1-[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]-N-(tetrahydro-2H-pyran-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6771727
• LogD (pH = 7.4): 2.0063148
• Log P: 2.137646
• 摩尔折射率: 90.2817 cm^3
• 极化性: 31.054186 Å^3
• 极化表面积: 64.28 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: 6
• 质子供体: 0
• Log P: 1.34
• LOG S: -1.15
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 5