1-(2-chloro-4-fluoro-5-methylphenyl)-3-methyl-3-(oxolan-3-ylmethyl)urea

• ChemBase编号: 827681
• 分子式: C14H18ClFN2O2
• 平均质量: 300.7563232
• 单一同位素质量: 300.10408373
• SMILES: C(=O)(Nc1c(cc(c(c1)C)F)Cl)N(CC1COCC1)C
• Canonical SMILES: O=C(N(CC1COCC1)C)Nc1cc(C)c(cc1Cl)F
• InChI: InChI=1S/C14H18ClFN2O2/c1-9-5-13(11(15)6-12(9)16)17-14(19)18(2)7-10-3-4-20-8-10/h5-6,10H,3-4,7-8H2,1-2H3,(H,17,19)
• InChIKey: LRAHMPNOAUGYRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chloro-4-fluoro-5-methylphenyl)-3-methyl-3-(oxolan-3-ylmethyl)urea
• IUPAC传统名: 1-(2-chloro-4-fluoro-5-methylphenyl)-3-methyl-3-(oxolan-3-ylmethyl)urea
• 别名: N'-(2-chloro-4-fluoro-5-methylphenyl)-N-methyl-N-(tetrahydrofuran-3-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 12.238414
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6037056
• LogD (pH = 7.4): 2.6036997
• Log P: 2.6037056
• 摩尔折射率: 78.0472 cm^3
• 极化性: 28.918509 Å^3
• 极化表面积: 41.57 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: 2
• 质子供体: 1
• Log P: 1.66
• LOG S: -2.81
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3