3-(4-fluorophenyl)-4-(5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carbonyl)piperazin-2-one

• ChemBase编号: 338412
• 分子式: C21H19FN4O4
• 平均质量: 410.3983632
• 单一同位素质量: 410.13903333
• SMILES: N1(C(=O)c2noc(c2)COc2cnc(cc2)C)C(C(=O)NCC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1C(=O)NCCN1C(=O)c1noc(c1)COc1ccc(nc1)C
• InChI: InChI=1S/C21H19FN4O4/c1-13-2-7-16(11-24-13)29-12-17-10-18(25-30-17)21(28)26-9-8-23-20(27)19(26)14-3-5-15(22)6-4-14/h2-7,10-11,19H,8-9,12H2,1H3,(H,23,27)
• InChIKey: OFLOAHPKXAPJCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluorophenyl)-4-(5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carbonyl)piperazin-2-one
• IUPAC传统名: 3-(4-fluorophenyl)-4-(5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carbonyl)piperazin-2-one
• 别名: 3-(4-fluorophenyl)-4-[(5-{[(6-methyl-3-pyridinyl)oxy]methyl}-3-isoxazolyl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 12.384525
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0157455
• LogD (pH = 7.4): 1.2210169
• Log P: 1.2244579
• 摩尔折射率: 104.7965 cm^3
• 极化性: 39.354527 Å^3
• 极化表面积: 97.56 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: 6
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.3
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 5