3-ethyl-3-[(3S,4R)-4-hydroxyoxolan-3-yl]-1-{4-[(E)-2-(pyridin-2-yl)ethenyl]phenyl}urea

• ChemBase编号: 407126
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: C(=O)(N([C@@H]1[C@@H](O)COC1)CC)Nc1ccc(/C=C/c2ncccc2)cc1
• Canonical SMILES: CCN([C@H]1COC[C@@H]1O)C(=O)Nc1ccc(cc1)/C=C/c1ccccn1
• InChI: InChI=1S/C20H23N3O3/c1-2-23(18-13-26-14-19(18)24)20(25)22-17-10-7-15(8-11-17)6-9-16-5-3-4-12-21-16/h3-12,18-19,24H,2,13-14H2,1H3,(H,22,25)/b9-6+/t18-,19-/m0/s1
• InChIKey: CPDQQVXPFCSEJD-BDJRERGKSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-3-[(3S,4R)-4-hydroxyoxolan-3-yl]-1-{4-[(E)-2-(pyridin-2-yl)ethenyl]phenyl}urea
• IUPAC传统名: 3-ethyl-3-[(3S,4R)-4-hydroxyoxolan-3-yl]-1-{4-[(E)-2-(pyridin-2-yl)ethenyl]phenyl}urea
• 别名: N-ethyl-N-[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]-N'-{4-[(E)-2-pyridin-2-ylvinyl]phenyl}urea

理论计算性质

JChem

• Acid pKa: 13.248399
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1903265
• LogD (pH = 7.4): 2.247547
• Log P: 2.248332
• 摩尔折射率: 101.6977 cm^3
• 极化性: 38.417625 Å^3
• 极化表面积: 74.69 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: 4
• 质子供体: 2
• Log P: 1.86
• LOG S: -3.37
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 5