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

• ChemBase编号: 429534
• 分子式: C21H26N4O4S
• 平均质量: 430.52054
• 单一同位素质量: 430.16747633
• SMILES: n1c(scc1CNC(=O)CCc1nnc(o1)Cc1c(ccc(c1)OC)OC)C(C)C
• Canonical SMILES: COc1ccc(cc1Cc1nnc(o1)CCC(=O)NCc1csc(n1)C(C)C)OC
• InChI: InChI=1S/C21H26N4O4S/c1-13(2)21-23-15(12-30-21)11-22-18(26)7-8-19-24-25-20(29-19)10-14-9-16(27-3)5-6-17(14)28-4/h5-6,9,12-13H,7-8,10-11H2,1-4H3,(H,22,26)
• InChIKey: HUDYEFLKFGFGQQ-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-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}propanamide
• IUPAC传统名: 3-{5-[(2,5-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]propanamide
• 别名: 3-[5-(2,5-dimethoxybenzyl)-1,3,4-oxadiazol-2-yl]-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.30742
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7921314
• LogD (pH = 7.4): 1.7927256
• Log P: 1.7927332
• 摩尔折射率: 114.0664 cm^3
• 极化性: 43.28621 Å^3
• 极化表面积: 99.37 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: 7
• 质子供体: 1
• Log P: 1.2
• LOG S: -5.08
• 极化表面积: 99.37 Å^2
• 可自由旋转的化学键: 7