(2S)-N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-2-methoxy-2-phenylacetamide

• ChemBase编号: 474430
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)[C@H](c1ccccc1)OC
• Canonical SMILES: CO[C@@H](c1ccccc1)C(=O)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C17H21N3O3/c1-12-11-13(2)20(17(22)19-12)10-9-18-16(21)15(23-3)14-7-5-4-6-8-14/h4-8,11,15H,9-10H2,1-3H3,(H,18,21)/t15-/m0/s1
• InChIKey: XSYJQBXWRWCTKF-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-2-methoxy-2-phenylacetamide
• IUPAC传统名: (2S)-N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-2-methoxy-2-phenylacetamide
• 别名: (2S)-N-[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]-2-methoxy-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 15.049665
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.81958777
• LogD (pH = 7.4): 0.81958807
• Log P: 0.81958807
• 摩尔折射率: 88.476 cm^3
• 极化性: 33.455982 Å^3
• 极化表面积: 71.0 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: 4
• 质子供体: 1
• Log P: 0.52
• LOG S: -1.94
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 6