6-[4-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carbonyl]-2-methyl-1,3-benzoxazole

• ChemBase编号: 476862
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(N2CCN(C(=O)c3cc4oc(nc4cc3)C)CC2)nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)N1CCN(CC1)C(=O)c1ccc2c(c1)oc(n2)C
• InChI: InChI=1S/C19H21N5O2/c1-12-10-13(2)21-19(20-12)24-8-6-23(7-9-24)18(25)15-4-5-16-17(11-15)26-14(3)22-16/h4-5,10-11H,6-9H2,1-3H3
• InChIKey: WXUISNMRXXEROW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carbonyl]-2-methyl-1,3-benzoxazole
• IUPAC传统名: 6-[4-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carbonyl]-2-methyl-1,3-benzoxazole
• 别名: 6-{[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]carbonyl}-2-methyl-1,3-benzoxazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3856989
• LogD (pH = 7.4): 1.4955759
• Log P: 1.4971783
• 摩尔折射率: 98.3775 cm^3
• 极化性: 37.53536 Å^3
• 极化表面积: 75.36 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: 1.6
• LOG S: -3.13
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 2