1-methyl-3-[1-(2-oxo-1,3-oxazolidine-4-carbonyl)piperidin-4-yl]-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 793241
• 分子式: C18H21N5O4
• 平均质量: 371.39044
• 单一同位素质量: 371.15935418
• SMILES: n1(c(nn(c1=O)C)C1CCN(C(=O)C2NC(=O)OC2)CC1)c1ccccc1
• Canonical SMILES: O=C(C1COC(=O)N1)N1CCC(CC1)c1nn(c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C18H21N5O4/c1-21-18(26)23(13-5-3-2-4-6-13)15(20-21)12-7-9-22(10-8-12)16(24)14-11-27-17(25)19-14/h2-6,12,14H,7-11H2,1H3,(H,19,25)
• InChIKey: CNJACPBNDXHPBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-[1-(2-oxo-1,3-oxazolidine-4-carbonyl)piperidin-4-yl]-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-methyl-5-[1-(2-oxo-1,3-oxazolidine-4-carbonyl)piperidin-4-yl]-4-phenyl-1,2,4-triazol-3-one
• 别名: 2-methyl-5-{1-[(2-oxo-1,3-oxazolidin-4-yl)carbonyl]piperidin-4-yl}-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8134112
• LogD (pH = 7.4): 0.8133815
• Log P: 0.8134116
• 摩尔折射率: 94.9375 cm^3
• 极化性: 36.507915 Å^3
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 11.507197

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.77
• LOG S: -2.56
• 极化表面积: 98.46 Å^2
• 可自由旋转的化学键: 3