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

• ChemBase编号: 339650
• 分子式: C18H25N3O3S
• 平均质量: 363.4744
• 单一同位素质量: 363.16166268
• SMILES: c1(nnc(o1)CCC(=O)N(CCC1OCCCC1)C)c1sc(cc1)C
• Canonical SMILES: O=C(N(CCC1CCCCO1)C)CCc1nnc(o1)c1ccc(s1)C
• InChI: InChI=1S/C18H25N3O3S/c1-13-6-7-15(25-13)18-20-19-16(24-18)8-9-17(22)21(2)11-10-14-5-3-4-12-23-14/h6-7,14H,3-5,8-12H2,1-2H3
• InChIKey: LVVGNMPUPWLMNH-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-(oxan-2-yl)ethyl]propanamide
• IUPAC传统名: N-methyl-3-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]-N-[2-(oxan-2-yl)ethyl]propanamide
• 别名: N-methyl-3-[5-(5-methyl-2-thienyl)-1,3,4-oxadiazol-2-yl]-N-[2-(tetrahydro-2H-pyran-2-yl)ethyl]propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.913919
• LogD (pH = 7.4): 1.9139191
• Log P: 1.9139191
• 摩尔折射率: 108.7021 cm^3
• 极化性: 37.619724 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 1.64
• LOG S: -4.28
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 7