N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-4-(5-methylfuran-2-yl)benzamide

• ChemBase编号: 441967
• 分子式: C17H17N3O3
• 平均质量: 311.33518
• 单一同位素质量: 311.12699142
• SMILES: c1(nnc(o1)C)CN(C(=O)c1ccc(c2oc(cc2)C)cc1)C
• Canonical SMILES: Cc1ccc(o1)c1ccc(cc1)C(=O)N(Cc1nnc(o1)C)C
• InChI: InChI=1S/C17H17N3O3/c1-11-4-9-15(22-11)13-5-7-14(8-6-13)17(21)20(3)10-16-19-18-12(2)23-16/h4-9H,10H2,1-3H3
• InChIKey: IDKDFIMPAXOGQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-4-(5-methylfuran-2-yl)benzamide
• IUPAC传统名: N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-4-(5-methylfuran-2-yl)benzamide
• 别名: N-methyl-4-(5-methyl-2-furyl)-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0804155
• LogD (pH = 7.4): 1.0804156
• Log P: 1.0804156
• 摩尔折射率: 86.9125 cm^3
• 极化性: 32.890026 Å^3
• 极化表面积: 72.37 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: 1.14
• LOG S: -2.44
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 4