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

• ChemBase编号: 383714
• 分子式: C15H19N3O2
• 平均质量: 273.33026
• 单一同位素质量: 273.14772686
• SMILES: n1c(noc1c1ccc(CN(C)C)cc1)C1COCC1
• Canonical SMILES: CN(Cc1ccc(cc1)c1onc(n1)C1COCC1)C
• InChI: InChI=1S/C15H19N3O2/c1-18(2)9-11-3-5-12(6-4-11)15-16-14(17-20-15)13-7-8-19-10-13/h3-6,13H,7-10H2,1-2H3
• InChIKey: XBTWAIKSBDZVDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.62153685
• LogD (pH = 7.4): 1.1532955
• Log P: 2.3189125
• 摩尔折射率: 88.9385 cm^3
• 极化性: 30.00995 Å^3
• 极化表面积: 51.39 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: 0
• Log P: 1.49
• LOG S: -1.46
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 4