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

• ChemBase编号: 529411
• 分子式: C20H23N3O4S
• 平均质量: 401.47932
• 单一同位素质量: 401.14092723
• SMILES: n1nc(oc1Cc1c(ccc(c1)OC)OC)CCC(=O)NCc1sc(cc1)C
• Canonical SMILES: COc1ccc(c(c1)Cc1nnc(o1)CCC(=O)NCc1ccc(s1)C)OC
• InChI: InChI=1S/C20H23N3O4S/c1-13-4-6-16(28-13)12-21-18(24)8-9-19-22-23-20(27-19)11-14-10-15(25-2)5-7-17(14)26-3/h4-7,10H,8-9,11-12H2,1-3H3,(H,21,24)
• InChIKey: YPWKLHLLOCJCAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.501278
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2446237
• LogD (pH = 7.4): 2.2446237
• Log P: 2.244624
• 摩尔折射率: 107.6843 cm^3
• 极化性: 40.466938 Å^3
• 极化表面积: 86.48 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: 6
• 质子供体: 1
• Log P: 1.57
• LOG S: -4.99
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 7