1-(2-methoxy-5-methylphenyl)-3-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}urea

• ChemBase编号: 774580
• 分子式: C15H20N4O2S2
• 平均质量: 352.4749
• 单一同位素质量: 352.1027679
• SMILES: s1c(nnc1C)SCCCNC(=O)Nc1c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)NCCCSc1nnc(s1)C)C
• InChI: InChI=1S/C15H20N4O2S2/c1-10-5-6-13(21-3)12(9-10)17-14(20)16-7-4-8-22-15-19-18-11(2)23-15/h5-6,9H,4,7-8H2,1-3H3,(H2,16,17,20)
• InChIKey: GXQNEZFILCYMFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxy-5-methylphenyl)-3-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}urea
• IUPAC传统名: 1-(2-methoxy-5-methylphenyl)-3-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}urea
• 别名: N-(2-methoxy-5-methylphenyl)-N'-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}urea

理论计算性质

JChem

• Acid pKa: 12.003309
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.425315
• LogD (pH = 7.4): 2.425307
• Log P: 2.4253175
• 摩尔折射率: 97.0065 cm^3
• 极化性: 35.703724 Å^3
• 极化表面积: 76.14 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: 4
• 质子供体: 2
• Log P: 3.16
• LOG S: -4.47
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 7