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

• ChemBase编号: 636309
• 分子式: C19H22N4O3S
• 平均质量: 386.46798
• 单一同位素质量: 386.14126158
• SMILES: n1nc(oc1CCc1cc(OC)ccc1)CCC(=O)NCCc1ncsc1
• Canonical SMILES: COc1cccc(c1)CCc1nnc(o1)CCC(=O)NCCc1cscn1
• InChI: InChI=1S/C19H22N4O3S/c1-25-16-4-2-3-14(11-16)5-7-18-22-23-19(26-18)8-6-17(24)20-10-9-15-12-27-13-21-15/h2-4,11-13H,5-10H2,1H3,(H,20,24)
• InChIKey: UIBYUYTUGHQHOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.537038
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2651099
• LogD (pH = 7.4): 1.2653953
• Log P: 1.265399
• 摩尔折射率: 103.2615 cm^3
• 极化性: 38.919598 Å^3
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.13
• LOG S: -4.63
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 9