3-ethyl-3-[(3S,4R)-4-hydroxyoxolan-3-yl]-1-[4-(2-methoxyphenyl)phenyl]urea

• ChemBase编号: 552168
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: C(=O)(N([C@@H]1[C@@H](O)COC1)CC)Nc1ccc(c2c(OC)cccc2)cc1
• Canonical SMILES: CCN([C@H]1COC[C@@H]1O)C(=O)Nc1ccc(cc1)c1ccccc1OC
• InChI: InChI=1S/C20H24N2O4/c1-3-22(17-12-26-13-18(17)23)20(24)21-15-10-8-14(9-11-15)16-6-4-5-7-19(16)25-2/h4-11,17-18,23H,3,12-13H2,1-2H3,(H,21,24)/t17-,18-/m0/s1
• InChIKey: AUHCPVUDFJZCTQ-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-3-[(3S,4R)-4-hydroxyoxolan-3-yl]-1-[4-(2-methoxyphenyl)phenyl]urea
• IUPAC传统名: 3-ethyl-3-[(3S,4R)-4-hydroxyoxolan-3-yl]-1-[4-(2-methoxyphenyl)phenyl]urea
• 别名: N-ethyl-N-[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]-N'-(2'-methoxybiphenyl-4-yl)urea

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.33
• LOG S: -3.79
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 2
• LogD (pH = 5.5): 2.3820565
• LogD (pH = 7.4): 2.3820558
• Log P: 2.3820565
• 摩尔折射率: 100.4463 cm^3
• 极化性: 39.593964 Å^3
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.1053705
• 质子受体: 4