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

• ChemBase编号: 774216
• 分子式: C21H26ClN3O2
• 平均质量: 387.90304
• 单一同位素质量: 387.17135477
• SMILES: C(=O)(Nc1cc(c2cc(Cl)ccc2)ccc1)NCC1(N(C)C)CCOCC1
• Canonical SMILES: O=C(Nc1cccc(c1)c1cccc(c1)Cl)NCC1(CCOCC1)N(C)C
• InChI: InChI=1S/C21H26ClN3O2/c1-25(2)21(9-11-27-12-10-21)15-23-20(26)24-19-8-4-6-17(14-19)16-5-3-7-18(22)13-16/h3-8,13-14H,9-12,15H2,1-2H3,(H2,23,24,26)
• InChIKey: UJDIINNDJDWGMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.428472
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.0059860167
• LogD (pH = 7.4): 1.5476524
• Log P: 3.2559562
• 摩尔折射率: 110.8196 cm^3
• 极化性: 43.532368 Å^3
• 极化表面积: 53.6 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: 3
• 质子供体: 2
• Log P: 3.72
• LOG S: -5.21
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 5