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

• ChemBase编号: 396904
• 分子式: C19H21N3O3S
• 平均质量: 371.45334
• 单一同位素质量: 371.13036255
• SMILES: c1(nnc(o1)CCC(=O)N(Cc1sccc1)C)C(c1ccccc1)OC
• Canonical SMILES: COC(c1ccccc1)c1nnc(o1)CCC(=O)N(Cc1cccs1)C
• InChI: InChI=1S/C19H21N3O3S/c1-22(13-15-9-6-12-26-15)17(23)11-10-16-20-21-19(25-16)18(24-2)14-7-4-3-5-8-14/h3-9,12,18H,10-11,13H2,1-2H3
• InChIKey: GXXHZSLYJWVXLC-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-methyl-N-(thiophen-2-ylmethyl)propanamide
• IUPAC传统名: 3-{5-[methoxy(phenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-methyl-N-(thiophen-2-ylmethyl)propanamide
• 别名: 3-{5-[methoxy(phenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-methyl-N-(2-thienylmethyl)propanamide

理论计算性质

Provided by Chembridge

• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0
• Log P: 0.14
• LOG S: -3.94

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0657496
• LogD (pH = 7.4): 2.0657496
• Log P: 2.0657496
• 摩尔折射率: 100.6877 cm^3
• 极化性: 38.08835 Å^3
• 极化表面积: 68.46 Å^2