N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-{[(3-methylthiophen-2-yl)methyl]amino}benzamide

• ChemBase编号: 730028
• 分子式: C17H18N4O2S
• 平均质量: 342.41542
• 单一同位素质量: 342.11504684
• SMILES: n1nc(oc1CNC(=O)c1c(NCc2c(ccs2)C)cccc1)C
• Canonical SMILES: Cc1nnc(o1)CNC(=O)c1ccccc1NCc1sccc1C
• InChI: InChI=1S/C17H18N4O2S/c1-11-7-8-24-15(11)9-18-14-6-4-3-5-13(14)17(22)19-10-16-21-20-12(2)23-16/h3-8,18H,9-10H2,1-2H3,(H,19,22)
• InChIKey: BOVNBYUTSRKLOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.909507
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2231994
• LogD (pH = 7.4): 2.2232594
• Log P: 2.2232602
• 摩尔折射率: 96.0765 cm^3
• 极化性: 34.496887 Å^3
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.42
• LOG S: -2.91
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 6