6-[4-(1,3-benzoxazol-2-yl)piperazine-1-carbonyl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 765593
• 分子式: C18H19N5O4
• 平均质量: 369.37456
• 单一同位素质量: 369.14370411
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1CCN(c2nc3c(o2)cccc3)CC1
• Canonical SMILES: O=C(c1cc(=O)n(c(=O)n1C)C)N1CCN(CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C18H19N5O4/c1-20-13(11-15(24)21(2)18(20)26)16(25)22-7-9-23(10-8-22)17-19-12-5-3-4-6-14(12)27-17/h3-6,11H,7-10H2,1-2H3
• InChIKey: FTOWGYABAUDDOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(1,3-benzoxazol-2-yl)piperazine-1-carbonyl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-[4-(1,3-benzoxazol-2-yl)piperazine-1-carbonyl]-1,3-dimethylpyrimidine-2,4-dione
• 别名: 6-{[4-(1,3-benzoxazol-2-yl)-1-piperazinyl]carbonyl}-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.62920296
• LogD (pH = 7.4): 0.6292065
• Log P: 0.62920654
• 摩尔折射率: 97.3706 cm^3
• 极化性: 37.195602 Å^3
• 极化表面积: 90.2 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.17
• LOG S: -2.89
• 极化表面积: 93.58 Å^2
• 可自由旋转的化学键: 2