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

• ChemBase编号: 531522
• 分子式: C11H10Cl2N4OS
• 平均质量: 317.1943
• 单一同位素质量: 315.99523732
• SMILES: n1c(NC(=O)NCc2c(c(Cl)ccc2)Cl)snc1C
• Canonical SMILES: O=C(Nc1snc(n1)C)NCc1cccc(c1Cl)Cl
• InChI: InChI=1S/C11H10Cl2N4OS/c1-6-15-11(19-17-6)16-10(18)14-5-7-3-2-4-8(12)9(7)13/h2-4H,5H2,1H3,(H2,14,15,16,17,18)
• InChIKey: JJMQXGJPPWKUAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.270431
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5297368
• LogD (pH = 7.4): 3.5291853
• Log P: 3.5297499
• 摩尔折射率: 77.836 cm^3
• 极化性: 28.575058 Å^3
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.41
• LOG S: -4.42
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 3