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

• ChemBase编号: 707353
• 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(CCOc1ccccc1)C)c1sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)c1nnc(o1)CCC(=O)N(CCOc1ccccc1)C
• InChI: InChI=1S/C19H21N3O3S/c1-14-8-9-16(26-14)19-21-20-17(25-19)10-11-18(23)22(2)12-13-24-15-6-4-3-5-7-15/h3-9H,10-13H2,1-2H3
• InChIKey: MFMOTVWMXIHYQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6348512
• LogD (pH = 7.4): 2.6348512
• Log P: 2.6348512
• 摩尔折射率: 111.5332 cm^3
• 极化性: 38.701427 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: 2.47
• LOG S: -4.62
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 8