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

• ChemBase编号: 327601
• 分子式: C17H21N5O2S
• 平均质量: 359.44594
• 单一同位素质量: 359.14159594
• SMILES: c1(nnc(o1)CCC(=O)N(CCn1c(ncc1)C)C)c1sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)c1nnc(o1)CCC(=O)N(CCn1ccnc1C)C
• InChI: InChI=1S/C17H21N5O2S/c1-12-4-5-14(25-12)17-20-19-15(24-17)6-7-16(23)21(3)10-11-22-9-8-18-13(22)2/h4-5,8-9H,6-7,10-11H2,1-3H3
• InChIKey: FLPOROIWRXDDMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-3-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]propanamide
• IUPAC传统名: N-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]-3-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]propanamide
• 别名: N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)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): 0.009103456
• LogD (pH = 7.4): 0.77944595
• Log P: 1.0207933
• 摩尔折射率: 107.3622 cm^3
• 极化性: 36.627243 Å^3
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.89
• LOG S: -4.12
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 7