1-(2-chloro-4-fluoro-5-methylphenyl)-3-(2-hydroxyethyl)-3-[(3-methylthiophen-2-yl)methyl]urea

• ChemBase编号: 336089
• 分子式: C16H18ClFN2O2S
• 平均质量: 356.8427232
• 单一同位素质量: 356.07615473
• SMILES: C(=O)(Nc1c(cc(c(c1)C)F)Cl)N(Cc1c(ccs1)C)CCO
• Canonical SMILES: OCCN(C(=O)Nc1cc(C)c(cc1Cl)F)Cc1sccc1C
• InChI: InChI=1S/C16H18ClFN2O2S/c1-10-3-6-23-15(10)9-20(4-5-21)16(22)19-14-7-11(2)13(18)8-12(14)17/h3,6-8,21H,4-5,9H2,1-2H3,(H,19,22)
• InChIKey: HYOHVUYVWIOQQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chloro-4-fluoro-5-methylphenyl)-3-(2-hydroxyethyl)-3-[(3-methylthiophen-2-yl)methyl]urea
• IUPAC传统名: 1-(2-chloro-4-fluoro-5-methylphenyl)-3-(2-hydroxyethyl)-3-[(3-methylthiophen-2-yl)methyl]urea
• 别名: N'-(2-chloro-4-fluoro-5-methylphenyl)-N-(2-hydroxyethyl)-N-[(3-methyl-2-thienyl)methyl]urea

理论计算性质

JChem

• Acid pKa: 12.184417
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.0456047
• LogD (pH = 7.4): 4.045598
• Log P: 4.0456047
• 摩尔折射率: 92.2895 cm^3
• 极化性: 34.069218 Å^3
• 极化表面积: 52.57 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: 2
• 质子供体: 2
• Log P: 3.06
• LOG S: -4.42
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5