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

• ChemBase编号: 557607
• 分子式: C16H20N6O3
• 平均质量: 344.3684
• 单一同位素质量: 344.15968853
• SMILES: C1(=O)N(CCNC(=O)Nc2cc(Cn3ncnc3)ccc2)CCCO1
• Canonical SMILES: O=C(Nc1cccc(c1)Cn1cncn1)NCCN1CCCOC1=O
• InChI: InChI=1S/C16H20N6O3/c23-15(18-5-7-21-6-2-8-25-16(21)24)20-14-4-1-3-13(9-14)10-22-12-17-11-19-22/h1,3-4,9,11-12H,2,5-8,10H2,(H2,18,20,23)
• InChIKey: FBRWAXNZOLGAHK-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-ylmethyl)phenyl]urea
• IUPAC传统名: 3-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-1-[3-(1,2,4-triazol-1-ylmethyl)phenyl]urea
• 别名: N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-N'-[3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.493539
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3199425
• LogD (pH = 7.4): 0.3201619
• Log P: 0.32016504
• 摩尔折射率: 103.9948 cm^3
• 极化性: 34.086956 Å^3
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.1
• LOG S: -3.11
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 6