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

• ChemBase编号: 749421
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: C(=O)(N([C@@H]1[C@@H](O)COC1)CC)Nc1cc(OC2CCCC2)ccc1
• Canonical SMILES: CCN([C@H]1COC[C@@H]1O)C(=O)Nc1cccc(c1)OC1CCCC1
• InChI: InChI=1S/C18H26N2O4/c1-2-20(16-11-23-12-17(16)21)18(22)19-13-6-5-9-15(10-13)24-14-7-3-4-8-14/h5-6,9-10,14,16-17,21H,2-4,7-8,11-12H2,1H3,(H,19,22)/t16-,17-/m0/s1
• InChIKey: CDKAVMXTEGNTFD-IRXDYDNUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.886913
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.089533
• LogD (pH = 7.4): 2.0895317
• Log P: 2.089533
• 摩尔折射率: 91.7233 cm^3
• 极化性: 35.311764 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.52
• LOG S: -3.79
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 5