3-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-1-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]urea

• ChemBase编号: 362074
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: N1(c2c(OCC1=O)cc(NC(=O)N[C@H]([C@@H](c1ccccc1)O)C)cc2)CC
• Canonical SMILES: CCN1C(=O)COc2c1ccc(c2)NC(=O)N[C@H]([C@@H](c1ccccc1)O)C
• InChI: InChI=1S/C20H23N3O4/c1-3-23-16-10-9-15(11-17(16)27-12-18(23)24)22-20(26)21-13(2)19(25)14-7-5-4-6-8-14/h4-11,13,19,25H,3,12H2,1-2H3,(H2,21,22,26)/t13-,19-/m0/s1
• InChIKey: ZPBKMNLVXWUNKZ-DJJJIMSYSA-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-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]urea
• IUPAC传统名: 3-(4-ethyl-3-oxo-2H-1,4-benzoxazin-7-yl)-1-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]urea
• 别名: N-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-N'-[(1S,2R)-2-hydroxy-1-methyl-2-phenylethyl]urea

理论计算性质

JChem

• Acid pKa: 13.172406
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.614042
• LogD (pH = 7.4): 1.6140413
• Log P: 1.614042
• 摩尔折射率: 102.1199 cm^3
• 极化性: 38.76161 Å^3
• 极化表面积: 90.9 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: 2.72
• LOG S: -4.22
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 5