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

• ChemBase编号: 476290
• 分子式: C16H17N3O2
• 平均质量: 283.32508
• 单一同位素质量: 283.1320768
• SMILES: n1c(noc1C)CN(Cc1cc(c2occc2)ccc1)C
• Canonical SMILES: CN(Cc1noc(n1)C)Cc1cccc(c1)c1ccco1
• InChI: InChI=1S/C16H17N3O2/c1-12-17-16(18-21-12)11-19(2)10-13-5-3-6-14(9-13)15-7-4-8-20-15/h3-9H,10-11H2,1-2H3
• InChIKey: MMMBGEFKDLZXQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3569021
• LogD (pH = 7.4): 2.8312786
• Log P: 2.8423946
• 摩尔折射率: 81.3079 cm^3
• 极化性: 31.654165 Å^3
• 极化表面积: 55.3 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: 2.64
• LOG S: -2.51
• 极化表面积: 55.3 Å^2
• 可自由旋转的化学键: 5