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

• ChemBase编号: 702522
• 分子式: C13H15ClN4OS
• 平均质量: 310.8024
• 单一同位素质量: 310.0655098
• SMILES: n1nc(sc1CCNC(=O)Nc1c(c(Cl)ccc1)C)C
• Canonical SMILES: O=C(Nc1cccc(c1C)Cl)NCCc1nnc(s1)C
• InChI: InChI=1S/C13H15ClN4OS/c1-8-10(14)4-3-5-11(8)16-13(19)15-7-6-12-18-17-9(2)20-12/h3-5H,6-7H2,1-2H3,(H2,15,16,19)
• InChIKey: JZOXLSXQZOYMHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.46632
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1513128
• LogD (pH = 7.4): 2.1513155
• Log P: 2.151316
• 摩尔折射率: 82.7513 cm^3
• 极化性: 30.162836 Å^3
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.75
• LOG S: -3.81
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 4