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

• ChemBase编号: 720062
• 分子式: C16H26N6O3
• 平均质量: 350.41604
• 单一同位素质量: 350.20663872
• SMILES: n1(c(nnc1CN(C)C)C1CN(C(=O)CN2C(=O)OCC2)CCC1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)C(=O)CN1CCOC1=O)C
• InChI: InChI=1S/C16H26N6O3/c1-19(2)10-13-17-18-15(20(13)3)12-5-4-6-21(9-12)14(23)11-22-7-8-25-16(22)24/h12H,4-11H2,1-3H3
• InChIKey: PTOYFBKAOPACHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -2.54
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0
• Log P: -0.62

JChem

• 摩尔折射率: 93.6344 cm^3
• 极化性: 35.227623 Å^3
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 18.381502
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.3464386
• LogD (pH = 7.4): -1.3599722
• Log P: -1.3087852