N,N-dimethyl-5-{[(5-methyl-1,3,4-oxadiazol-2-yl)amino]methyl}furan-2-carboxamide

• ChemBase编号: 729666
• 分子式: C11H14N4O3
• 平均质量: 250.25386
• 单一同位素质量: 250.10659033
• SMILES: c1(C(=O)N(C)C)oc(cc1)CNc1oc(nn1)C
• Canonical SMILES: Cc1nnc(o1)NCc1ccc(o1)C(=O)N(C)C
• InChI: InChI=1S/C11H14N4O3/c1-7-13-14-11(17-7)12-6-8-4-5-9(18-8)10(16)15(2)3/h4-5H,6H2,1-3H3,(H,12,14)
• InChIKey: QIVUTHBISZVIFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-{[(5-methyl-1,3,4-oxadiazol-2-yl)amino]methyl}furan-2-carboxamide
• IUPAC传统名: N,N-dimethyl-5-{[(5-methyl-1,3,4-oxadiazol-2-yl)amino]methyl}furan-2-carboxamide
• 别名: N,N-dimethyl-5-{[(5-methyl-1,3,4-oxadiazol-2-yl)amino]methyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 9.690807
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7625355
• LogD (pH = 7.4): -0.7646151
• Log P: -0.7625083
• 摩尔折射率: 66.8442 cm^3
• 极化性: 23.309904 Å^3
• 极化表面积: 84.4 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: 1
• Log P: -0.44
• LOG S: -1.48
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 4