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

• ChemBase编号: 453540
• 分子式: C18H18N4O4
• 平均质量: 354.35992
• 单一同位素质量: 354.13280508
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N(Cc1cc(no1)c1ccccc1)C
• Canonical SMILES: O=C(N(Cc1onc(c1)c1ccccc1)C)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C18H18N4O4/c1-21(17(24)8-10-22-9-7-16(23)19-18(22)25)12-14-11-15(20-26-14)13-5-3-2-4-6-13/h2-7,9,11H,8,10,12H2,1H3,(H,19,23,25)
• InChIKey: WKQMTNJPVUEKNE-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-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]propanamide
• IUPAC传统名: 3-(2,4-dioxo-3H-pyrimidin-1-yl)-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]propanamide
• 别名: 3-(2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)-N-methyl-N-[(3-phenyl-5-isoxazolyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 9.762032
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.76586205
• LogD (pH = 7.4): 0.7640246
• Log P: 0.76588595
• 摩尔折射率: 93.9619 cm^3
• 极化性: 36.511703 Å^3
• 极化表面积: 95.75 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: 5
• 质子供体: 1
• Log P: -0.61
• LOG S: -2.57
• 极化表面积: 101.2 Å^2
• 可自由旋转的化学键: 6