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

• ChemBase编号: 770170
• 分子式: C17H16N4O4S
• 平均质量: 372.39834
• 单一同位素质量: 372.08922601
• SMILES: n1c(onc1CNC(=O)CCc1c(ncs1)C)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(CCc1scnc1C)NCc1noc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H16N4O4S/c1-10-14(26-8-19-10)4-5-16(22)18-7-15-20-17(25-21-15)11-2-3-12-13(6-11)24-9-23-12/h2-3,6,8H,4-5,7,9H2,1H3,(H,18,22)
• InChIKey: GGMCJQVEVOEHCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.399301
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1665454
• LogD (pH = 7.4): 2.1669161
• Log P: 2.166925
• 摩尔折射率: 104.0314 cm^3
• 极化性: 35.985794 Å^3
• 极化表面积: 99.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.81
• 极化表面积: 99.37 Å^2
• 可自由旋转的化学键: 6