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

• ChemBase编号: 564253
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)N(Cc1ccc(cc1)OC)CC
• Canonical SMILES: CCN(C(=O)CCn1c(C)cc(nc1=O)C)Cc1ccc(cc1)OC
• InChI: InChI=1S/C19H25N3O3/c1-5-21(13-16-6-8-17(25-4)9-7-16)18(23)10-11-22-15(3)12-14(2)20-19(22)24/h6-9,12H,5,10-11,13H2,1-4H3
• InChIKey: WACABRPLXCNDCI-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-ethyl-N-[(4-methoxyphenyl)methyl]propanamide
• IUPAC传统名: 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-ethyl-N-[(4-methoxyphenyl)methyl]propanamide
• 别名: 3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)-N-ethyl-N-(4-methoxybenzyl)propanamide

理论计算性质

JChem

• Log P: 1.3144329
• 摩尔折射率: 98.4951 cm^3
• 极化性: 37.119522 Å^3
• 极化表面积: 62.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3144323
• LogD (pH = 7.4): 1.3144327

Provided by Chembridge

• Log P: 1.95
• LOG S: -3.37
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 0