N-[(4-ethylphenyl)methyl]-N-(2-methoxyethyl)-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 843085
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N(Cc1ccc(cc1)CC)CCOC
• Canonical SMILES: COCCN(C(=O)c1cc(=O)n(c(=O)n1C)C)Cc1ccc(cc1)CC
• InChI: InChI=1S/C19H25N3O4/c1-5-14-6-8-15(9-7-14)13-22(10-11-26-4)18(24)16-12-17(23)21(3)19(25)20(16)2/h6-9,12H,5,10-11,13H2,1-4H3
• InChIKey: RTBULGIRLPSIJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethylphenyl)methyl]-N-(2-methoxyethyl)-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-[(4-ethylphenyl)methyl]-N-(2-methoxyethyl)-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide
• 别名: N-(4-ethylbenzyl)-N-(2-methoxyethyl)-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4955846
• LogD (pH = 7.4): 1.4955848
• Log P: 1.4955848
• 摩尔折射率: 99.9819 cm^3
• 极化性: 37.563313 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.18
• LOG S: -3.68
• 极化表面积: 73.54 Å^2
• 可自由旋转的化学键: 7