3-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-1-[4-(1,3-thiazol-4-yl)phenyl]urea

• ChemBase编号: 365640
• 分子式: C16H18N4O3S
• 平均质量: 346.40412
• 单一同位素质量: 346.10996146
• SMILES: C1(=O)N(CCNC(=O)Nc2ccc(c3ncsc3)cc2)CCCO1
• Canonical SMILES: O=C(Nc1ccc(cc1)c1ncsc1)NCCN1CCCOC1=O
• InChI: InChI=1S/C16H18N4O3S/c21-15(17-6-8-20-7-1-9-23-16(20)22)19-13-4-2-12(3-5-13)14-10-24-11-18-14/h2-5,10-11H,1,6-9H2,(H2,17,19,21)
• InChIKey: KHKBPSQAOMWSMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-1-[4-(1,3-thiazol-4-yl)phenyl]urea
• IUPAC传统名: 3-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-1-[4-(1,3-thiazol-4-yl)phenyl]urea
• 别名: N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-N'-[4-(1,3-thiazol-4-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.219545
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.546152
• LogD (pH = 7.4): 1.5462185
• Log P: 1.54622
• 摩尔折射率: 91.2773 cm^3
• 极化性: 35.470673 Å^3
• 极化表面积: 83.56 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: 2.42
• LOG S: -3.79
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5