3-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-1-{2-[2-(pyridin-2-yl)ethyl]phenyl}urea

• ChemBase编号: 533524
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: C1(=O)N(CCNC(=O)Nc2c(CCc3ncccc3)cccc2)CCCO1
• Canonical SMILES: O=C(Nc1ccccc1CCc1ccccn1)NCCN1CCCOC1=O
• InChI: InChI=1S/C20H24N4O3/c25-19(22-12-14-24-13-5-15-27-20(24)26)23-18-8-2-1-6-16(18)9-10-17-7-3-4-11-21-17/h1-4,6-8,11H,5,9-10,12-15H2,(H2,22,23,25)
• InChIKey: CHWXUXUIVOOCCX-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-{2-[2-(pyridin-2-yl)ethyl]phenyl}urea
• IUPAC传统名: 3-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-1-{2-[2-(pyridin-2-yl)ethyl]phenyl}urea
• 别名: N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-N'-[2-(2-pyridin-2-ylethyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.649788
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7227099
• LogD (pH = 7.4): 2.040681
• Log P: 2.0469577
• 摩尔折射率: 103.0622 cm^3
• 极化性: 38.96176 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.19
• LOG S: -2.46
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 7