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

• ChemBase编号: 537460
• 分子式: C14H18N4O2
• 平均质量: 274.31832
• 单一同位素质量: 274.14297584
• SMILES: c1(nnc(o1)C)CN(C(=O)c1ccc(N(C)C)cc1)C
• Canonical SMILES: Cc1nnc(o1)CN(C(=O)c1ccc(cc1)N(C)C)C
• InChI: InChI=1S/C14H18N4O2/c1-10-15-16-13(20-10)9-18(4)14(19)11-5-7-12(8-6-11)17(2)3/h5-8H,9H2,1-4H3
• InChIKey: URTXTAFDIXFXFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.27747968
• LogD (pH = 7.4): 0.2813762
• Log P: 0.28142613
• 摩尔折射率: 78.6643 cm^3
• 极化性: 28.160143 Å^3
• 极化表面积: 62.47 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: 4
• 质子供体: 0
• Log P: 0.55
• LOG S: -1.67
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4