N-{2-methoxy-4-[2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamido]phenyl}butanamide

• ChemBase编号: 766614
• 分子式: C18H22N4O5
• 平均质量: 374.39108
• 单一同位素质量: 374.15901982
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)Nc1cc(c(NC(=O)CCC)cc1)OC)C
• Canonical SMILES: CCCC(=O)Nc1ccc(cc1OC)NC(=O)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C18H22N4O5/c1-4-5-15(23)21-13-7-6-12(9-14(13)27-3)20-16(24)8-11-10-19-18(26)22(2)17(11)25/h6-7,9-10H,4-5,8H2,1-3H3,(H,19,26)(H,20,24)(H,21,23)
• InChIKey: XPQHUMVNCCPPOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-methoxy-4-[2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamido]phenyl}butanamide
• IUPAC传统名: N-{2-methoxy-4-[2-(1-methyl-2,6-dioxo-3H-pyrimidin-5-yl)acetamido]phenyl}butanamide
• 别名: N-(2-methoxy-4-{[(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetyl]amino}phenyl)butanamide

理论计算性质

JChem

• Acid pKa: 10.538201
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.54770404
• LogD (pH = 7.4): 0.54739577
• Log P: 0.547708
• 摩尔折射率: 100.3209 cm^3
• 极化性: 37.03898 Å^3
• 极化表面积: 116.84 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: 5
• 质子供体: 3
• Log P: -0.04
• LOG S: -3.2
• 极化表面积: 122.29 Å^2
• 可自由旋转的化学键: 7