3-[2-(4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-2-oxoethyl]-1,3-oxazolidin-2-one

• ChemBase编号: 710518
• 分子式: C18H25N7O3
• 平均质量: 387.4362
• 单一同位素质量: 387.2018877
• SMILES: n1(c(nnc1C1CCN(C(=O)CN2C(=O)OCC2)CC1)Cn1c(ncc1)C)C
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C)Cn1ccnc1C)CN1CCOC1=O
• InChI: InChI=1S/C18H25N7O3/c1-13-19-5-8-24(13)11-15-20-21-17(22(15)2)14-3-6-23(7-4-14)16(26)12-25-9-10-28-18(25)27/h5,8,14H,3-4,6-7,9-12H2,1-2H3
• InChIKey: ZOIPDBKGEJAIND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-2-oxoethyl]-1,3-oxazolidin-2-one
• IUPAC传统名: 3-[2-(4-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)-2-oxoethyl]-1,3-oxazolidin-2-one
• 别名: 3-[2-(4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-2-oxoethyl]-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 18.388184
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.458439
• LogD (pH = 7.4): -1.6756486
• Log P: -1.4533455
• 摩尔折射率: 102.1505 cm^3
• 极化性: 38.145134 Å^3
• 极化表面积: 98.38 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: 6
• 质子供体: 0
• Log P: -0.86
• LOG S: -2.6
• 极化表面积: 98.38 Å^2
• 可自由旋转的化学键: 5