3-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]-N-(oxolan-2-ylmethyl)-N-propylpropanamide

• ChemBase编号: 711306
• 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(CC1OCCC1)CCC)c1sc(cc1)C
• Canonical SMILES: CCCN(C(=O)CCc1nnc(o1)c1ccc(s1)C)CC1CCCO1
• InChI: InChI=1S/C18H25N3O3S/c1-3-10-21(12-14-5-4-11-23-14)17(22)9-8-16-19-20-18(24-16)15-7-6-13(2)25-15/h6-7,14H,3-5,8-12H2,1-2H3
• InChIKey: JLWPIMLUGMTYDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]-N-(oxolan-2-ylmethyl)-N-propylpropanamide
• IUPAC传统名: 3-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]-N-(oxolan-2-ylmethyl)-N-propylpropanamide
• 别名: 3-[5-(5-methyl-2-thienyl)-1,3,4-oxadiazol-2-yl]-N-propyl-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2887208
• LogD (pH = 7.4): 2.288721
• Log P: 2.288721
• 摩尔折射率: 108.5083 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: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.13
• LOG S: -4.26
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6