1-{2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-2-oxoethyl}-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 424296
• 分子式: C18H19N5O4
• 平均质量: 369.37456
• 单一同位素质量: 369.14370411
• SMILES: c1(nc2c(o1)cccc2)N1CCN(C(=O)Cn2c(=O)[nH]c(=O)c(c2)C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1nc2c(o1)cccc2)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C18H19N5O4/c1-12-10-23(17(26)20-16(12)25)11-15(24)21-6-8-22(9-7-21)18-19-13-4-2-3-5-14(13)27-18/h2-5,10H,6-9,11H2,1H3,(H,20,25,26)
• InChIKey: PAPIAVBHHFGONA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-2-oxoethyl}-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-{2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-2-oxoethyl}-5-methyl-3H-pyrimidine-2,4-dione
• 别名: 1-{2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-2-oxoethyl}-5-methylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 10.001405
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6514209
• LogD (pH = 7.4): 0.6503641
• Log P: 0.65143776
• 摩尔折射率: 95.6103 cm^3
• 极化性: 37.195602 Å^3
• 极化表面积: 98.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.65
• 极化表面积: 104.44 Å^2
• 可自由旋转的化学键: 3