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

• ChemBase编号: 691569
• 分子式: C18H19N5O4
• 平均质量: 369.37456
• 单一同位素质量: 369.14370411
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1CCN(c2nc3c(o2)cccc3)CC1)C
• Canonical SMILES: O=C(N1CCN(CC1)c1nc2c(o1)cccc2)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C18H19N5O4/c1-21-16(25)12(11-19-17(21)26)10-15(24)22-6-8-23(9-7-22)18-20-13-4-2-3-5-14(13)27-18/h2-5,11H,6-10H2,1H3,(H,19,26)
• InChIKey: XAVUMHUJXWBFEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.558023
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.29777426
• LogD (pH = 7.4): 0.29748303
• Log P: 0.29778135
• 摩尔折射率: 95.7921 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: 1.49
• LOG S: -3.17
• 极化表面积: 104.44 Å^2
• 可自由旋转的化学键: 3