N-[(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]-3-(2-methoxyphenyl)propanamide

• ChemBase编号: 557797
• 分子式: C15H17N3O4
• 平均质量: 303.31318
• 单一同位素质量: 303.12190604
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CNC(=O)CCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CCC(=O)NCc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C15H17N3O4/c1-22-12-5-3-2-4-10(12)6-7-13(19)16-8-11-9-17-15(21)18-14(11)20/h2-5,9H,6-8H2,1H3,(H,16,19)(H2,17,18,20,21)
• InChIKey: WUHDMEPODOJIDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]-3-(2-methoxyphenyl)propanamide
• IUPAC传统名: N-[(2,4-dioxo-1,3-dihydropyrimidin-5-yl)methyl]-3-(2-methoxyphenyl)propanamide
• 别名: N-[(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]-3-(2-methoxyphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 9.66937
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.09266125
• LogD (pH = 7.4): 0.09038757
• Log P: 0.092690356
• 摩尔折射率: 78.9885 cm^3
• 极化性: 30.291943 Å^3
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.63
• LOG S: -1.95
• 极化表面积: 104.05 Å^2
• 可自由旋转的化学键: 6