3-[5-(2H-1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide

• ChemBase编号: 352201
• 分子式: C23H20N4O4S
• 平均质量: 448.4943
• 单一同位素质量: 448.12052614
• SMILES: n1c(scc1CNC(=O)CCc1nnc(o1)Cc1cc2c(OCO2)cc1)c1ccccc1
• Canonical SMILES: O=C(NCc1csc(n1)c1ccccc1)CCc1nnc(o1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H20N4O4S/c28-20(24-12-17-13-32-23(25-17)16-4-2-1-3-5-16)8-9-21-26-27-22(31-21)11-15-6-7-18-19(10-15)30-14-29-18/h1-7,10,13H,8-9,11-12,14H2,(H,24,28)
• InChIKey: QVTSJOBYWQROSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2H-1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide
• IUPAC传统名: 3-[5-(2H-1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide
• 别名: 3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.588872
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3893833
• LogD (pH = 7.4): 2.389491
• Log P: 2.3894925
• 摩尔折射率: 128.3664 cm^3
• 极化性: 45.50886 Å^3
• 极化表面积: 99.37 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: 7
• 质子供体: 1
• Log P: 1.42
• LOG S: -5.46
• 极化表面积: 99.37 Å^2
• 可自由旋转的化学键: 8