N-(2,4-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-4-(2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carboxamide

• ChemBase编号: 782575
• 分子式: C19H24N4O5
• 平均质量: 388.41766
• 单一同位素质量: 388.17466989
• SMILES: N1(C(=O)C(Oc2c1cc(NC(=O)N1CCC(N3C(=O)OCC3)CC1)cc2)C)C
• Canonical SMILES: O=C(N1CCC(CC1)N1CCOC1=O)Nc1ccc2c(c1)N(C)C(=O)C(O2)C
• InChI: InChI=1S/C19H24N4O5/c1-12-17(24)21(2)15-11-13(3-4-16(15)28-12)20-18(25)22-7-5-14(6-8-22)23-9-10-27-19(23)26/h3-4,11-12,14H,5-10H2,1-2H3,(H,20,25)
• InChIKey: WPGNOSICUOUHBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,4-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-4-(2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(2,4-dimethyl-3-oxo-2H-1,4-benzoxazin-6-yl)-4-(2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carboxamide
• 别名: N-(2,4-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-4-(2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.685649
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.24042787
• LogD (pH = 7.4): 0.24042766
• Log P: 0.24042787
• 摩尔折射率: 101.1449 cm^3
• 极化性: 38.297783 Å^3
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.59
• LOG S: -2.54
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 2