N-methyl-N-[2-(4-methylphenoxy)ethyl]-3-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]propanamide

• ChemBase编号: 827340
• 分子式: C20H23N3O3S
• 平均质量: 385.47992
• 单一同位素质量: 385.14601261
• SMILES: c1(nnc(o1)CCC(=O)N(CCOc1ccc(cc1)C)C)c1sc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)OCCN(C(=O)CCc1nnc(o1)c1ccc(s1)C)C
• InChI: InChI=1S/C20H23N3O3S/c1-14-4-7-16(8-5-14)25-13-12-23(3)19(24)11-10-18-21-22-20(26-18)17-9-6-15(2)27-17/h4-9H,10-13H2,1-3H3
• InChIKey: LULNZQONXLSSAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1482725
• LogD (pH = 7.4): 3.1482725
• Log P: 3.1482725
• 摩尔折射率: 116.5744 cm^3
• 极化性: 40.46212 Å^3
• 极化表面积: 68.46 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: 0
• Log P: 2.97
• LOG S: -5.16
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 8