2-[(3-methoxyphenyl)amino]-N-{[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl}butanamide

• ChemBase编号: 313788
• 分子式: C19H22N4O3S
• 平均质量: 386.46798
• 单一同位素质量: 386.14126158
• SMILES: n1c(noc1Cc1sccc1)CNC(=O)C(Nc1cc(OC)ccc1)CC
• Canonical SMILES: CCC(C(=O)NCc1noc(n1)Cc1cccs1)Nc1cccc(c1)OC
• InChI: InChI=1S/C19H22N4O3S/c1-3-16(21-13-6-4-7-14(10-13)25-2)19(24)20-12-17-22-18(26-23-17)11-15-8-5-9-27-15/h4-10,16,21H,3,11-12H2,1-2H3,(H,20,24)
• InChIKey: BQLXYHFBHDLPOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-methoxyphenyl)amino]-N-{[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl}butanamide
• IUPAC传统名: 2-[(3-methoxyphenyl)amino]-N-{[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl}butanamide
• 别名: 2-[(3-methoxyphenyl)amino]-N-{[5-(2-thienylmethyl)-1,2,4-oxadiazol-3-yl]methyl}butanamide

理论计算性质

JChem

• Acid pKa: 12.402133
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.2610114
• LogD (pH = 7.4): 3.2611592
• Log P: 3.261165
• 摩尔折射率: 105.3283 cm^3
• 极化性: 39.162334 Å^3
• 极化表面积: 89.28 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.42
• LOG S: -4.09
• 极化表面积: 89.28 Å^2
• 可自由旋转的化学键: 9