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

• ChemBase编号: 750997
• 分子式: C15H18N6O3
• 平均质量: 330.34182
• 单一同位素质量: 330.14403847
• SMILES: C1(=O)N(CCNC(=O)Nc2cc(n3ncnc3)ccc2)CCCO1
• Canonical SMILES: O=C(Nc1cccc(c1)n1cncn1)NCCN1CCCOC1=O
• InChI: InChI=1S/C15H18N6O3/c22-14(17-5-7-20-6-2-8-24-15(20)23)19-12-3-1-4-13(9-12)21-11-16-10-18-21/h1,3-4,9-11H,2,5-8H2,(H2,17,19,22)
• InChIKey: JCVCWMUESQJQPN-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-[3-(1H-1,2,4-triazol-1-yl)phenyl]urea
• IUPAC传统名: 3-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-1-[3-(1,2,4-triazol-1-yl)phenyl]urea
• 别名: N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-N'-[3-(1H-1,2,4-triazol-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.315606
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.25355262
• LogD (pH = 7.4): 0.25364864
• Log P: 0.25365037
• 摩尔折射率: 88.8405 cm^3
• 极化性: 32.979385 Å^3
• 极化表面积: 101.38 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: 5
• 质子供体: 2
• Log P: 0.31
• LOG S: -3.18
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 5