3-{5-[(2,5-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]propanamide

• ChemBase编号: 385976
• 分子式: C21H26N4O4S
• 平均质量: 430.52054
• 单一同位素质量: 430.16747633
• SMILES: n1nc(oc1Cc1c(ccc(c1)OC)OC)CCC(=O)NCCCc1c(ncs1)C
• Canonical SMILES: COc1ccc(cc1Cc1nnc(o1)CCC(=O)NCCCc1scnc1C)OC
• InChI: InChI=1S/C21H26N4O4S/c1-14-18(30-13-23-14)5-4-10-22-19(26)8-9-20-24-25-21(29-20)12-15-11-16(27-2)6-7-17(15)28-3/h6-7,11,13H,4-5,8-10,12H2,1-3H3,(H,22,26)
• InChIKey: SGOHRPDULIVLRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.582366
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3413775
• LogD (pH = 7.4): 1.3417096
• Log P: 1.3417138
• 摩尔折射率: 114.8321 cm^3
• 极化性: 43.28563 Å^3
• 极化表面积: 99.37 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.67
• LOG S: -5.01
• 极化表面积: 99.37 Å^2
• 可自由旋转的化学键: 9