3-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-1-{2-[(4-methylpyridin-2-yl)amino]ethyl}urea

• ChemBase编号: 499725
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: N1(c2c(OCC1=O)cc(NC(=O)NCCNc1nccc(c1)C)cc2)CC
• Canonical SMILES: CCN1C(=O)COc2c1ccc(c2)NC(=O)NCCNc1nccc(c1)C
• InChI: InChI=1S/C19H23N5O3/c1-3-24-15-5-4-14(11-16(15)27-12-18(24)25)23-19(26)22-9-8-21-17-10-13(2)6-7-20-17/h4-7,10-11H,3,8-9,12H2,1-2H3,(H,20,21)(H2,22,23,26)
• InChIKey: GUCWJWHKFOZVLY-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-{2-[(4-methylpyridin-2-yl)amino]ethyl}urea
• IUPAC传统名: 3-(4-ethyl-3-oxo-2H-1,4-benzoxazin-7-yl)-1-{2-[(4-methylpyridin-2-yl)amino]ethyl}urea
• 别名: N-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-N'-{2-[(4-methylpyridin-2-yl)amino]ethyl}urea

理论计算性质

JChem

• Acid pKa: 13.301407
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.08882797
• LogD (pH = 7.4): 0.9740291
• Log P: 1.2680343
• 摩尔折射率: 104.6066 cm^3
• 极化性: 38.32196 Å^3
• 极化表面积: 95.59 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: 3
• Log P: 2.32
• LOG S: -3.88
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 6