4-({ethyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino}methyl)-N-(1,3-thiazol-2-yl)benzamide

• ChemBase编号: 494452
• 分子式: C17H19N5O2S
• 平均质量: 357.43006
• 单一同位素质量: 357.12594587
• SMILES: n1c(noc1C)CN(Cc1ccc(C(=O)Nc2nccs2)cc1)CC
• Canonical SMILES: CCN(Cc1noc(n1)C)Cc1ccc(cc1)C(=O)Nc1nccs1
• InChI: InChI=1S/C17H19N5O2S/c1-3-22(11-15-19-12(2)24-21-15)10-13-4-6-14(7-5-13)16(23)20-17-18-8-9-25-17/h4-9H,3,10-11H2,1-2H3,(H,18,20,23)
• InChIKey: PRVPDMYCOOGPIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.17726
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3827667
• LogD (pH = 7.4): 2.8022487
• Log P: 2.811364
• 摩尔折射率: 98.7446 cm^3
• 极化性: 36.120636 Å^3
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.4
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 7