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

• ChemBase编号: 537891
• 分子式: C19H22ClFN2O3
• 平均质量: 380.8409832
• 单一同位素质量: 380.13029847
• SMILES: C(=O)(Nc1c(cc(c(c1)C)F)Cl)N(Cc1c(OCC)cccc1)CCO
• Canonical SMILES: OCCN(C(=O)Nc1cc(C)c(cc1Cl)F)Cc1ccccc1OCC
• InChI: InChI=1S/C19H22ClFN2O3/c1-3-26-18-7-5-4-6-14(18)12-23(8-9-24)19(25)22-17-10-13(2)16(21)11-15(17)20/h4-7,10-11,24H,3,8-9,12H2,1-2H3,(H,22,25)
• InChIKey: LSDBRHYPTKURDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.187703
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.8184385
• LogD (pH = 7.4): 3.8184319
• Log P: 3.8184385
• 摩尔折射率: 101.5702 cm^3
• 极化性: 37.95918 Å^3
• 极化表面积: 61.8 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: 3
• 质子供体: 2
• Log P: 3.37
• LOG S: -4.86
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7