3-[(3R,4R)-4-(morpholin-4-yl)oxolan-3-yl]-1-[4-(1,3-thiazol-4-yl)phenyl]urea

• ChemBase编号: 637932
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: C(=O)(N[C@@H]1[C@@H](N2CCOCC2)COC1)Nc1ccc(c2ncsc2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)c1ncsc1)N[C@H]1COC[C@@H]1N1CCOCC1
• InChI: InChI=1S/C18H22N4O3S/c23-18(20-14-3-1-13(2-4-14)16-11-26-12-19-16)21-15-9-25-10-17(15)22-5-7-24-8-6-22/h1-4,11-12,15,17H,5-10H2,(H2,20,21,23)/t15-,17-/m0/s1
• InChIKey: CNLKVDXKFGTCIS-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4R)-4-(morpholin-4-yl)oxolan-3-yl]-1-[4-(1,3-thiazol-4-yl)phenyl]urea
• IUPAC传统名: 3-[(3R,4R)-4-(morpholin-4-yl)oxolan-3-yl]-1-[4-(1,3-thiazol-4-yl)phenyl]urea
• 别名: N-[(3R*,4R*)-4-morpholin-4-yltetrahydrofuran-3-yl]-N'-[4-(1,3-thiazol-4-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.181135
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1018039
• LogD (pH = 7.4): 1.4861773
• Log P: 1.494133
• 摩尔折射率: 99.9755 cm^3
• 极化性: 39.418495 Å^3
• 极化表面积: 75.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.49
• LOG S: -4.06
• 极化表面积: 75.72 Å^2
• 可自由旋转的化学键: 4