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

• ChemBase编号: 519625
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: n1c(noc1CN(Cc1oc(cc1)C1OCCCC1)C)c1ncccc1
• Canonical SMILES: CN(Cc1ccc(o1)C1CCCCO1)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C19H22N4O3/c1-23(12-14-8-9-17(25-14)16-7-3-5-11-24-16)13-18-21-19(22-26-18)15-6-2-4-10-20-15/h2,4,6,8-10,16H,3,5,7,11-13H2,1H3
• InChIKey: PHHLJGJMZHQYQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8339927
• LogD (pH = 7.4): 2.6901226
• Log P: 2.7258239
• 摩尔折射率: 107.6863 cm^3
• 极化性: 37.51197 Å^3
• 极化表面积: 77.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.55
• LOG S: -2.95
• 极化表面积: 77.42 Å^2
• 可自由旋转的化学键: 6