1-[2-(benzyloxy)phenyl]-3-[(3S,4R)-4-hydroxyoxolan-3-yl]-3-methylurea

• ChemBase编号: 644593
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: C(=O)(N([C@@H]1[C@@H](O)COC1)C)Nc1c(OCc2ccccc2)cccc1
• Canonical SMILES: O=C(N([C@H]1COC[C@@H]1O)C)Nc1ccccc1OCc1ccccc1
• InChI: InChI=1S/C19H22N2O4/c1-21(16-12-24-13-17(16)22)19(23)20-15-9-5-6-10-18(15)25-11-14-7-3-2-4-8-14/h2-10,16-17,22H,11-13H2,1H3,(H,20,23)/t16-,17-/m0/s1
• InChIKey: LVOKGPRKAGJTFA-IRXDYDNUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.843248
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1024961
• LogD (pH = 7.4): 2.1024814
• Log P: 2.1024964
• 摩尔折射率: 95.1741 cm^3
• 极化性: 36.409283 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: 1.63
• LOG S: -3.09
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 5