3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-[2-(2,4,6-trimethylphenoxy)ethyl]propanamide

• ChemBase编号: 708281
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)NCCOc1c(cc(cc1C)C)C
• Canonical SMILES: O=C(CCn1c(C)cc(nc1=O)C)NCCOc1c(C)cc(cc1C)C
• InChI: InChI=1S/C20H27N3O3/c1-13-10-14(2)19(15(3)11-13)26-9-7-21-18(24)6-8-23-17(5)12-16(4)22-20(23)25/h10-12H,6-9H2,1-5H3,(H,21,24)
• InChIKey: CTADLWSWCCJRJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-[2-(2,4,6-trimethylphenoxy)ethyl]propanamide
• IUPAC传统名: 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[2-(2,4,6-trimethylphenoxy)ethyl]propanamide
• 别名: 3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)-N-[2-(mesityloxy)ethyl]propanamide

理论计算性质

JChem

• 摩尔折射率: 103.4498 cm^3
• 极化性: 38.73559 Å^3
• 极化表面积: 71.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.726577
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3514602
• LogD (pH = 7.4): 2.3514607
• Log P: 2.3514607

Provided by Chembridge

• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.47