3-ethyl-3-[(3S,4R)-4-hydroxyoxolan-3-yl]-1-(quinolin-8-yl)urea

• ChemBase编号: 773787
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: C(=O)(N([C@@H]1[C@@H](O)COC1)CC)Nc1c2ncccc2ccc1
• Canonical SMILES: CCN([C@H]1COC[C@@H]1O)C(=O)Nc1cccc2c1nccc2
• InChI: InChI=1S/C16H19N3O3/c1-2-19(13-9-22-10-14(13)20)16(21)18-12-7-3-5-11-6-4-8-17-15(11)12/h3-8,13-14,20H,2,9-10H2,1H3,(H,18,21)/t13-,14-/m0/s1
• InChIKey: RIZCUKYLEYBHOI-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-3-[(3S,4R)-4-hydroxyoxolan-3-yl]-1-(quinolin-8-yl)urea
• IUPAC传统名: 3-ethyl-3-[(3S,4R)-4-hydroxyoxolan-3-yl]-1-(quinolin-8-yl)urea
• 别名: N-ethyl-N-[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]-N'-quinolin-8-ylurea

理论计算性质

JChem

• Acid pKa: 11.73196
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0469986
• LogD (pH = 7.4): 1.050098
• Log P: 1.0501571
• 摩尔折射率: 82.7682 cm^3
• 极化性: 32.74851 Å^3
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.61
• LOG S: -2.77
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 3