3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}propanamide

• ChemBase编号: 406053
• 分子式: C16H23N5O4
• 平均质量: 349.38492
• 单一同位素质量: 349.17500424
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N(Cc1nc(on1)CC(C)C)CC
• Canonical SMILES: CCN(C(=O)CCn1ccc(=O)[nH]c1=O)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C16H23N5O4/c1-4-20(10-12-17-14(25-19-12)9-11(2)3)15(23)6-8-21-7-5-13(22)18-16(21)24/h5,7,11H,4,6,8-10H2,1-3H3,(H,18,22,24)
• InChIKey: NAMBIMFJQDLBFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}propanamide
• IUPAC传统名: 3-(2,4-dioxo-3H-pyrimidin-1-yl)-N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}propanamide
• 别名: 3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-N-ethyl-N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 9.762032
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9987976
• LogD (pH = 7.4): 0.9969546
• Log P: 0.9988212
• 摩尔折射率: 90.9708 cm^3
• 极化性: 33.931915 Å^3
• 极化表面积: 108.64 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: 6
• 质子供体: 1
• Log P: 0.01
• LOG S: -3.06
• 极化表面积: 114.09 Å^2
• 可自由旋转的化学键: 8