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

• ChemBase编号: 658747
• 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)Cn1cncc1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)CN1CCOC1=O)Cn1cncc1
• InChI: InChI=1S/C18H25N7O3/c1-2-25-15(11-22-8-5-19-13-22)20-21-17(25)14-3-6-23(7-4-14)16(26)12-24-9-10-28-18(24)27/h5,8,13-14H,2-4,6-7,9-12H2,1H3
• InChIKey: WXZSWAOHUKBWPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-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-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-2-oxoethyl)-1,3-oxazolidin-2-one
• 别名: 3-(2-{4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-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): -1.7450697
• LogD (pH = 7.4): -1.2803116
• Log P: -1.2196023
• 摩尔折射率: 102.4584 cm^3
• 极化性: 38.218422 Å^3
• 极化表面积: 98.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.41
• LOG S: -2.98
• 极化表面积: 98.38 Å^2
• 可自由旋转的化学键: 6