3-(2,4-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-1-{2-[(3-methylpyridin-4-yl)amino]ethyl}urea

• ChemBase编号: 851415
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: N1(C(=O)C(Oc2c1cc(NC(=O)NCCNc1c(cncc1)C)cc2)C)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)N(C)C(=O)C(O2)C)NCCNc1ccncc1C
• InChI: InChI=1S/C19H23N5O3/c1-12-11-20-7-6-15(12)21-8-9-22-19(26)23-14-4-5-17-16(10-14)24(3)18(25)13(2)27-17/h4-7,10-11,13H,8-9H2,1-3H3,(H,20,21)(H2,22,23,26)
• InChIKey: JMMHPCBGIPEWSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,4-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-1-{2-[(3-methylpyridin-4-yl)amino]ethyl}urea
• IUPAC传统名: 3-(2,4-dimethyl-3-oxo-2H-1,4-benzoxazin-6-yl)-1-{2-[(3-methylpyridin-4-yl)amino]ethyl}urea
• 别名: N-(2,4-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N'-{2-[(3-methylpyridin-4-yl)amino]ethyl}urea

理论计算性质

JChem

• Acid pKa: 13.851531
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.09905008
• LogD (pH = 7.4): -0.046672136
• Log P: 0.8855331
• 摩尔折射率: 104.0384 cm^3
• 极化性: 38.319027 Å^3
• 极化表面积: 95.59 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: 4
• 质子供体: 3
• Log P: 2.03
• LOG S: -3.63
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 5