3-[(3R,4R)-4-(morpholin-4-yl)oxolan-3-yl]-1-(2-phenylphenyl)urea

• ChemBase编号: 862681
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: C(=O)(N[C@@H]1[C@@H](N2CCOCC2)COC1)Nc1c(c2ccccc2)cccc1
• Canonical SMILES: O=C(Nc1ccccc1c1ccccc1)N[C@H]1COC[C@@H]1N1CCOCC1
• InChI: InChI=1S/C21H25N3O3/c25-21(23-19-14-27-15-20(19)24-10-12-26-13-11-24)22-18-9-5-4-8-17(18)16-6-2-1-3-7-16/h1-9,19-20H,10-15H2,(H2,22,23,25)/t19-,20-/m0/s1
• InChIKey: FSEMTDOHFSQALY-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4R)-4-(morpholin-4-yl)oxolan-3-yl]-1-(2-phenylphenyl)urea
• IUPAC传统名: 3-[(3R,4R)-4-(morpholin-4-yl)oxolan-3-yl]-1-(2-phenylphenyl)urea
• 别名: N-biphenyl-2-yl-N'-[(3R*,4R*)-4-morpholin-4-yltetrahydrofuran-3-yl]urea

理论计算性质

JChem

• Acid pKa: 12.887857
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0569324
• LogD (pH = 7.4): 2.4415255
• Log P: 2.4494898
• 摩尔折射率: 105.1391 cm^3
• 极化性: 41.638145 Å^3
• 极化表面积: 62.83 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: 4
• 质子供体: 2
• Log P: 3.02
• LOG S: -4.46
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 4