3-[3-(4-chlorophenyl)phenyl]-1-methyl-1-(oxan-4-yl)urea

• ChemBase编号: 664327
• 分子式: C19H21ClN2O2
• 平均质量: 344.83524
• 单一同位素质量: 344.1291556
• SMILES: C(=O)(N(C1CCOCC1)C)Nc1cc(c2ccc(cc2)Cl)ccc1
• Canonical SMILES: Clc1ccc(cc1)c1cccc(c1)NC(=O)N(C1CCOCC1)C
• InChI: InChI=1S/C19H21ClN2O2/c1-22(18-9-11-24-12-10-18)19(23)21-17-4-2-3-15(13-17)14-5-7-16(20)8-6-14/h2-8,13,18H,9-12H2,1H3,(H,21,23)
• InChIKey: FACJKJAXWCTWMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(4-chlorophenyl)phenyl]-1-methyl-1-(oxan-4-yl)urea
• IUPAC传统名: 3-[3-(4-chlorophenyl)phenyl]-1-methyl-1-(oxan-4-yl)urea
• 别名: N'-(4'-chlorobiphenyl-3-yl)-N-methyl-N-(tetrahydro-2H-pyran-4-yl)urea

理论计算性质

JChem

• Acid pKa: 13.280205
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5372188
• LogD (pH = 7.4): 3.5372183
• Log P: 3.5372188
• 摩尔折射率: 97.8076 cm^3
• 极化性: 38.31804 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: 3.47
• LOG S: -4.68
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3