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

• ChemBase编号: 793908
• 分子式: C20H23N3O3S
• 平均质量: 385.47992
• 单一同位素质量: 385.14601261
• SMILES: n1nc(oc1CCc1cc(OC)ccc1)CCC(=O)N(Cc1sccc1)C
• Canonical SMILES: COc1cccc(c1)CCc1nnc(o1)CCC(=O)N(Cc1cccs1)C
• InChI: InChI=1S/C20H23N3O3S/c1-23(14-17-7-4-12-27-17)20(24)11-10-19-22-21-18(26-19)9-8-15-5-3-6-16(13-15)25-2/h3-7,12-13H,8-11,14H2,1-2H3
• InChIKey: ZLXKWGMPAYLDEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4246788
• LogD (pH = 7.4): 2.424679
• Log P: 2.424679
• 摩尔折射率: 105.6625 cm^3
• 极化性: 39.766575 Å^3
• 极化表面积: 68.46 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: 0
• Log P: 1.38
• LOG S: -4.42
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 8