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

• ChemBase编号: 741436
• 分子式: C21H25FN2O3
• 平均质量: 372.4332032
• 单一同位素质量: 372.18492089
• SMILES: C(=O)(N(CC1(CO)CCOCC1)C)Nc1cc(c2ccc(cc2)F)ccc1
• Canonical SMILES: OCC1(CCOCC1)CN(C(=O)Nc1cccc(c1)c1ccc(cc1)F)C
• InChI: InChI=1S/C21H25FN2O3/c1-24(14-21(15-25)9-11-27-12-10-21)20(26)23-19-4-2-3-17(13-19)16-5-7-18(22)8-6-16/h2-8,13,25H,9-12,14-15H2,1H3,(H,23,26)
• InChIKey: RVJVYJFIJCEKOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.293667
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6337066
• LogD (pH = 7.4): 2.633706
• Log P: 2.6337066
• 摩尔折射率: 104.21 cm^3
• 极化性: 40.406883 Å^3
• 极化表面积: 61.8 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: 2.28
• LOG S: -3.86
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5