{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}(methyl)[1-(1,2-oxazol-3-yl)ethyl]amine

• ChemBase编号: 662189
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: c1(c2n(c(cc2)C)C)nnc(o1)CN(C(c1nocc1)C)C
• Canonical SMILES: CN(C(c1nocc1)C)Cc1nnc(o1)c1ccc(n1C)C
• InChI: InChI=1S/C15H19N5O2/c1-10-5-6-13(20(10)4)15-17-16-14(22-15)9-19(3)11(2)12-7-8-21-18-12/h5-8,11H,9H2,1-4H3
• InChIKey: XPTAVGJQADCECH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}(methyl)[1-(1,2-oxazol-3-yl)ethyl]amine
• IUPAC传统名: {[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}(methyl)[1-(1,2-oxazol-3-yl)ethyl]amine
• 别名: N-{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-1-isoxazol-3-yl-N-methylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7989505
• LogD (pH = 7.4): 1.1494648
• Log P: 1.1563963
• 摩尔折射率: 94.6639 cm^3
• 极化性: 31.430347 Å^3
• 极化表面积: 73.12 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: 0.3
• LOG S: -1.96
• 极化表面积: 73.12 Å^2
• 可自由旋转的化学键: 5