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

• ChemBase编号: 417258
• 分子式: C20H24N4O2S
• 平均质量: 384.49516
• 单一同位素质量: 384.16199703
• SMILES: C(=O)(c1c(NCc2c(ccs2)C)cccc1)N(Cc1nc(no1)CC)CC
• Canonical SMILES: CCN(C(=O)c1ccccc1NCc1sccc1C)Cc1onc(n1)CC
• InChI: InChI=1S/C20H24N4O2S/c1-4-18-22-19(26-23-18)13-24(5-2)20(25)15-8-6-7-9-16(15)21-12-17-14(3)10-11-27-17/h6-11,21H,4-5,12-13H2,1-3H3
• InChIKey: FJSZHMSPVGBZOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.632248
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.788764
• LogD (pH = 7.4): 4.7888207
• Log P: 4.7888217
• 摩尔折射率: 110.2229 cm^3
• 极化性: 39.99849 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.3
• LOG S: -4.82
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 8