3-(3-chloro-5-fluorophenyl)-1-{[4-(hydroxymethyl)oxan-4-yl]methyl}-1-methylurea

• ChemBase编号: 837190
• 分子式: C15H20ClFN2O3
• 平均质量: 330.7823032
• 单一同位素质量: 330.11464841
• SMILES: C(=O)(Nc1cc(cc(c1)Cl)F)N(CC1(CO)CCOCC1)C
• Canonical SMILES: OCC1(CCOCC1)CN(C(=O)Nc1cc(F)cc(c1)Cl)C
• InChI: InChI=1S/C15H20ClFN2O3/c1-19(9-15(10-20)2-4-22-5-3-15)14(21)18-13-7-11(16)6-12(17)8-13/h6-8,20H,2-5,9-10H2,1H3,(H,18,21)
• InChIKey: GYWNMVMOENJXFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-5-fluorophenyl)-1-{[4-(hydroxymethyl)oxan-4-yl]methyl}-1-methylurea
• IUPAC传统名: 3-(3-chloro-5-fluorophenyl)-1-{[4-(hydroxymethyl)oxan-4-yl]methyl}-1-methylurea
• 别名: N'-(3-chloro-5-fluorophenyl)-N-{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}-N-methylurea

理论计算性质

JChem

• Acid pKa: 12.641749
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5905259
• LogD (pH = 7.4): 1.5905236
• Log P: 1.590526
• 摩尔折射率: 83.8786 cm^3
• 极化性: 31.482037 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.56
• LOG S: -2.94
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4