[2-(4-methoxyphenoxy)ethyl](methyl)[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amine

• ChemBase编号: 513764
• 分子式: C14H19N3O2S
• 平均质量: 293.38456
• 单一同位素质量: 293.11979786
• SMILES: c1(c(nns1)C)CN(CCOc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)OCCN(Cc1snnc1C)C
• InChI: InChI=1S/C14H19N3O2S/c1-11-14(20-16-15-11)10-17(2)8-9-19-13-6-4-12(18-3)5-7-13/h4-7H,8-10H2,1-3H3
• InChIKey: PUXKNUPJOGJHAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(4-methoxyphenoxy)ethyl](methyl)[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amine
• IUPAC传统名: [2-(4-methoxyphenoxy)ethyl](methyl)[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amine
• 别名: 2-(4-methoxyphenoxy)-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.64563215
• LogD (pH = 7.4): 2.0763068
• Log P: 2.2535682
• 摩尔折射率: 80.2897 cm^3
• 极化性: 30.708904 Å^3
• 极化表面积: 47.48 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: 5
• 质子供体: 0
• Log P: 2.24
• LOG S: -2.24
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 7