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

• ChemBase编号: 488201
• 分子式: C19H21N3O4S
• 平均质量: 387.45274
• 单一同位素质量: 387.12527717
• SMILES: n1nc(oc1Cc1c(ccc(c1)OC)OC)CCC(=O)NCc1cscc1
• Canonical SMILES: COc1ccc(cc1Cc1nnc(o1)CCC(=O)NCc1cscc1)OC
• InChI: InChI=1S/C19H21N3O4S/c1-24-15-3-4-16(25-2)14(9-15)10-19-22-21-18(26-19)6-5-17(23)20-11-13-7-8-27-12-13/h3-4,7-9,12H,5-6,10-11H2,1-2H3,(H,20,23)
• InChIKey: JTUXQTNMZMEBEY-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-(thiophen-3-ylmethyl)propanamide
• IUPAC传统名: 3-{5-[(2,5-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-(thiophen-3-ylmethyl)propanamide
• 别名: 3-[5-(2,5-dimethoxybenzyl)-1,3,4-oxadiazol-2-yl]-N-(3-thienylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.3973875
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4663235
• LogD (pH = 7.4): 1.4663235
• Log P: 1.4663236
• 摩尔折射率: 102.8439 cm^3
• 极化性: 38.7102 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: 1.07
• LOG S: -4.37
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 7