3-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1-[3-(1,3-oxazol-5-yl)phenyl]urea

• ChemBase编号: 344786
• 分子式: C19H20N4O4
• 平均质量: 368.3865
• 单一同位素质量: 368.14845514
• SMILES: C(=O)(N[C@@H]1[C@H](Cc2onc(c2)C)COC1)Nc1cc(c2ocnc2)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)c1cnco1)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C19H20N4O4/c1-12-5-16(27-23-12)7-14-9-25-10-17(14)22-19(24)21-15-4-2-3-13(6-15)18-8-20-11-26-18/h2-6,8,11,14,17H,7,9-10H2,1H3,(H2,21,22,24)/t14-,17+/m1/s1
• InChIKey: UCEHWLVYDOROGV-PBHICJAKSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1-[3-(1,3-oxazol-5-yl)phenyl]urea
• IUPAC传统名: 3-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1-[3-(1,3-oxazol-5-yl)phenyl]urea
• 别名: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-N'-[3-(1,3-oxazol-5-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.282889
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8291252
• LogD (pH = 7.4): 0.8291357
• Log P: 0.8291364
• 摩尔折射率: 99.005 cm^3
• 极化性: 37.9696 Å^3
• 极化表面积: 102.42 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: 6
• 质子供体: 2
• Log P: 0.97
• LOG S: -2.71
• 极化表面积: 102.42 Å^2
• 可自由旋转的化学键: 5