N-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-2-[5-(propan-2-yl)-1,2-oxazol-3-yl]pyrrolidine-1-carboxamide

• ChemBase编号: 741217
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: C(=O)(N1C(c2noc(c2)C(C)C)CCC1)Nc1cc2c(N(C(=O)CO2)C)cc1
• Canonical SMILES: O=C(N1CCCC1c1noc(c1)C(C)C)Nc1ccc2c(c1)OCC(=O)N2C
• InChI: InChI=1S/C20H24N4O4/c1-12(2)17-10-14(22-28-17)15-5-4-8-24(15)20(26)21-13-6-7-16-18(9-13)27-11-19(25)23(16)3/h6-7,9-10,12,15H,4-5,8,11H2,1-3H3,(H,21,26)
• InChIKey: SCJXUWNQBDUOME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-2-[5-(propan-2-yl)-1,2-oxazol-3-yl]pyrrolidine-1-carboxamide
• IUPAC传统名: 2-(5-isopropyl-1,2-oxazol-3-yl)-N-(4-methyl-3-oxo-2H-1,4-benzoxazin-7-yl)pyrrolidine-1-carboxamide
• 别名: 2-(5-isopropylisoxazol-3-yl)-N-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.098244
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8454969
• LogD (pH = 7.4): 1.8454969
• Log P: 1.8454977
• 摩尔折射率: 104.2381 cm^3
• 极化性: 38.890415 Å^3
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.44
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 3