1-[2-(4-methoxyphenyl)ethyl]-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea

• ChemBase编号: 793651
• 分子式: C13H16N4O2S
• 平均质量: 292.35674
• 单一同位素质量: 292.09939677
• SMILES: n1c(NC(=O)NCCc2ccc(cc2)OC)snc1C
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)Nc1snc(n1)C
• InChI: InChI=1S/C13H16N4O2S/c1-9-15-13(20-17-9)16-12(18)14-8-7-10-3-5-11(19-2)6-4-10/h3-6H,7-8H2,1-2H3,(H2,14,15,16,17,18)
• InChIKey: SVMNGKOFXNKMNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.27914
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.479576
• LogD (pH = 7.4): 2.4790356
• Log P: 2.479589
• 摩尔折射率: 79.4446 cm^3
• 极化性: 29.044714 Å^3
• 极化表面积: 76.14 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: 4
• 质子供体: 2
• Log P: 2.35
• LOG S: -3.34
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 5