N-[(5-chlorothiophen-2-yl)methyl]-3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanamide

• ChemBase编号: 491066
• 分子式: C19H20ClN3O3S
• 平均质量: 405.8984
• 单一同位素质量: 405.0913902
• SMILES: n1nc(oc1CCc1c(OC)cccc1)CCC(=O)NCc1sc(cc1)Cl
• Canonical SMILES: COc1ccccc1CCc1nnc(o1)CCC(=O)NCc1ccc(s1)Cl
• InChI: InChI=1S/C19H20ClN3O3S/c1-25-15-5-3-2-4-13(15)6-10-18-22-23-19(26-18)11-9-17(24)21-12-14-7-8-16(20)27-14/h2-5,7-8H,6,9-12H2,1H3,(H,21,24)
• InChIKey: PYOQWYHZXZYPBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chlorothiophen-2-yl)methyl]-3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanamide
• IUPAC传统名: N-[(5-chlorothiophen-2-yl)methyl]-3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanamide
• 别名: N-[(5-chloro-2-thienyl)methyl]-3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanamide

理论计算性质

JChem

• Acid pKa: 13.7808275
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9710436
• LogD (pH = 7.4): 2.9710433
• Log P: 2.9710436
• 摩尔折射率: 104.7305 cm^3
• 极化性: 39.902718 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.12
• LOG S: -5.74
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 8