N-{1-[(2-ethylpyrimidin-5-yl)methyl]azepan-4-yl}-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

• ChemBase编号: 586336
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: C1(=O)N(CC(=O)NC2CCN(Cc3cnc(nc3)CC)CCC2)CCO1
• Canonical SMILES: CCc1ncc(cn1)CN1CCCC(CC1)NC(=O)CN1CCOC1=O
• InChI: InChI=1S/C18H27N5O3/c1-2-16-19-10-14(11-20-16)12-22-6-3-4-15(5-7-22)21-17(24)13-23-8-9-26-18(23)25/h10-11,15H,2-9,12-13H2,1H3,(H,21,24)
• InChIKey: QKIYRKSUOYRKKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2-ethylpyrimidin-5-yl)methyl]azepan-4-yl}-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• IUPAC传统名: N-{1-[(2-ethylpyrimidin-5-yl)methyl]azepan-4-yl}-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• 别名: N-{1-[(2-ethyl-5-pyrimidinyl)methyl]-4-azepanyl}-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.816775
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0737853
• LogD (pH = 7.4): -0.30525818
• Log P: 0.36009
• 摩尔折射率: 97.3413 cm^3
• 极化性: 37.46273 Å^3
• 极化表面积: 87.66 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: 1
• Log P: -0.62
• LOG S: -2.62
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 6