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

• ChemBase编号: 708744
• 分子式: C18H18N4O4
• 平均质量: 354.35992
• 单一同位素质量: 354.13280508
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N(Cc1cc(no1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)Cn1cc(C)c(=O)[nH]c1=O)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C18H18N4O4/c1-12-9-22(18(25)19-17(12)24)11-16(23)21(2)10-14-8-15(20-26-14)13-6-4-3-5-7-13/h3-9H,10-11H2,1-2H3,(H,19,24,25)
• InChIKey: KXUVWTKLCHXMKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]acetamide
• IUPAC传统名: N-methyl-2-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]acetamide
• 别名: N-methyl-2-(5-methyl-2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)-N-[(3-phenyl-5-isoxazolyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 10.001405
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9244098
• LogD (pH = 7.4): 0.9233501
• Log P: 0.9244237
• 摩尔折射率: 93.6196 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.08
• LOG S: -3.16
• 极化表面积: 101.2 Å^2
• 可自由旋转的化学键: 5