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

• ChemBase编号: 342460
• 分子式: C17H21N3O5
• 平均质量: 347.36574
• 单一同位素质量: 347.14812079
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)N(Cc1ccc(cc1)OCC)CCOC
• Canonical SMILES: COCCN(C(=O)c1cc(=O)[nH]c(=O)[nH]1)Cc1ccc(cc1)OCC
• InChI: InChI=1S/C17H21N3O5/c1-3-25-13-6-4-12(5-7-13)11-20(8-9-24-2)16(22)14-10-15(21)19-17(23)18-14/h4-7,10H,3,8-9,11H2,1-2H3,(H2,18,19,21,23)
• InChIKey: IZQIRTYFCHGCGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethoxyphenyl)methyl]-N-(2-methoxyethyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-[(4-ethoxyphenyl)methyl]-N-(2-methoxyethyl)-2,6-dioxo-1,3-dihydropyrimidine-4-carboxamide
• 别名: N-(4-ethoxybenzyl)-N-(2-methoxyethyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.812961
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.28917024
• LogD (pH = 7.4): 0.2731052
• Log P: 0.28937933
• 摩尔折射率: 91.7581 cm^3
• 极化性: 34.681454 Å^3
• 极化表面积: 96.97 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: 2
• Log P: 0.95
• LOG S: -2.55
• 极化表面积: 104.49 Å^2
• 可自由旋转的化学键: 8