3-(4-chloro-2-methoxy-5-methylphenyl)-1-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)urea

• ChemBase编号: 840535
• 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)Cl)OC)N(Cc1ccc(F)cc1)CCCO
• Canonical SMILES: OCCCN(C(=O)Nc1cc(C)c(cc1OC)Cl)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H22ClFN2O3/c1-13-10-17(18(26-2)11-16(13)20)22-19(25)23(8-3-9-24)12-14-4-6-15(21)7-5-14/h4-7,10-11,24H,3,8-9,12H2,1-2H3,(H,22,25)
• InChIKey: OUUQOCWEMBJQBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chloro-2-methoxy-5-methylphenyl)-1-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)urea
• IUPAC传统名: 3-(4-chloro-2-methoxy-5-methylphenyl)-1-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)urea
• 别名: N'-(4-chloro-2-methoxy-5-methylphenyl)-N-(4-fluorobenzyl)-N-(3-hydroxypropyl)urea

理论计算性质

JChem

• Acid pKa: 11.842855
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5215902
• LogD (pH = 7.4): 3.5215755
• Log P: 3.5215905
• 摩尔折射率: 101.687 cm^3
• 极化性: 37.944668 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: 3.87
• LOG S: -5.28
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7