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

• ChemBase编号: 830585
• 分子式: C18H19N3O3S
• 平均质量: 357.42676
• 单一同位素质量: 357.11471248
• SMILES: c1(nnc(o1)CCC(=O)NCc1sccc1)C(c1ccccc1)OC
• Canonical SMILES: COC(c1ccccc1)c1nnc(o1)CCC(=O)NCc1cccs1
• InChI: InChI=1S/C18H19N3O3S/c1-23-17(13-6-3-2-4-7-13)18-21-20-16(24-18)10-9-15(22)19-12-14-8-5-11-25-14/h2-8,11,17H,9-10,12H2,1H3,(H,19,22)
• InChIKey: YZHBVRZLXDCALJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.617354
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8420736
• LogD (pH = 7.4): 1.8420736
• Log P: 1.8420736
• 摩尔折射率: 95.791 cm^3
• 极化性: 36.25444 Å^3
• 极化表面积: 77.25 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: 5
• 质子供体: 1
• Log P: 0.12
• LOG S: -4.53
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7