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

• ChemBase编号: 488974
• 分子式: C16H16N4O3S
• 平均质量: 344.38824
• 单一同位素质量: 344.09431139
• SMILES: n1c(noc1CN(Cc1nc(sc1)C)C)c1cc2c(OCO2)cc1
• Canonical SMILES: CN(Cc1onc(n1)c1ccc2c(c1)OCO2)Cc1csc(n1)C
• InChI: InChI=1S/C16H16N4O3S/c1-10-17-12(8-24-10)6-20(2)7-15-18-16(19-23-15)11-3-4-13-14(5-11)22-9-21-13/h3-5,8H,6-7,9H2,1-2H3
• InChIKey: PYDMYMOHEZGPCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.3839016
• LogD (pH = 7.4): 2.6078193
• Log P: 2.6115716
• 摩尔折射率: 99.4613 cm^3
• 极化性: 34.40458 Å^3
• 极化表面积: 73.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.69
• LOG S: -1.42
• 极化表面积: 73.51 Å^2
• 可自由旋转的化学键: 5