3-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-1-[3-(pyridin-3-yl)propyl]urea

• ChemBase编号: 463079
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: N1(c2c(OCC1=O)cc(NC(=O)NCCCc1cnccc1)cc2)CC
• Canonical SMILES: CCN1C(=O)COc2c1ccc(c2)NC(=O)NCCCc1cccnc1
• InChI: InChI=1S/C19H22N4O3/c1-2-23-16-8-7-15(11-17(16)26-13-18(23)24)22-19(25)21-10-4-6-14-5-3-9-20-12-14/h3,5,7-9,11-12H,2,4,6,10,13H2,1H3,(H2,21,22,25)
• InChIKey: MSEBRYLSROVYPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-1-[3-(pyridin-3-yl)propyl]urea
• IUPAC传统名: 3-(4-ethyl-3-oxo-2H-1,4-benzoxazin-7-yl)-1-[3-(pyridin-3-yl)propyl]urea
• 别名: N-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-N'-(3-pyridin-3-ylpropyl)urea

理论计算性质

JChem

• Acid pKa: 13.30901
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2509037
• LogD (pH = 7.4): 1.3420278
• Log P: 1.3433595
• 摩尔折射率: 98.9377 cm^3
• 极化性: 37.244682 Å^3
• 极化表面积: 83.56 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: 4
• 质子供体: 2
• Log P: 2.14
• LOG S: -2.31
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 6