3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-[(2-ethoxy-3-methoxyphenyl)methyl]propanamide

• ChemBase编号: 569697
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)NCc1c(c(OC)ccc1)OCC
• Canonical SMILES: CCOc1c(cccc1OC)CNC(=O)CCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C19H25N3O4/c1-5-26-18-15(7-6-8-16(18)25-4)12-20-17(23)9-10-22-14(3)11-13(2)21-19(22)24/h6-8,11H,5,9-10,12H2,1-4H3,(H,20,23)
• InChIKey: OWFPANIDOGKHOW-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-ethoxy-3-methoxyphenyl)methyl]propanamide
• IUPAC传统名: 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[(2-ethoxy-3-methoxyphenyl)methyl]propanamide
• 别名: 3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)-N-(2-ethoxy-3-methoxybenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.292089
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.93308526
• LogD (pH = 7.4): 0.93308544
• Log P: 0.9330855
• 摩尔折射率: 100.0616 cm^3
• 极化性: 37.814007 Å^3
• 极化表面积: 80.23 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.5
• LOG S: -3.1
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 8