3-(3-fluorophenyl)-4-(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)piperazin-2-one

• ChemBase编号: 424366
• 分子式: C19H17FN2O4
• 平均质量: 356.3476832
• 单一同位素质量: 356.11723525
• SMILES: c1(C(=O)N2C(C(=O)NCC2)c2cc(F)ccc2)c2c(oc1)CCCC2=O
• Canonical SMILES: O=C1NCCN(C1c1cccc(c1)F)C(=O)c1coc2c1C(=O)CCC2
• InChI: InChI=1S/C19H17FN2O4/c20-12-4-1-3-11(9-12)17-18(24)21-7-8-22(17)19(25)13-10-26-15-6-2-5-14(23)16(13)15/h1,3-4,9-10,17H,2,5-8H2,(H,21,24)
• InChIKey: MDCFWWZYHFVATG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-4-(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)piperazin-2-one
• IUPAC传统名: 3-(3-fluorophenyl)-4-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)piperazin-2-one
• 别名: 3-(3-fluorophenyl)-4-[(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-yl)carbonyl]piperazin-2-one

理论计算性质

JChem

• Acid pKa: 12.607176
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2857794
• LogD (pH = 7.4): 1.2857771
• Log P: 1.2857795
• 摩尔折射率: 91.1522 cm^3
• 极化性: 33.944622 Å^3
• 极化表面积: 79.62 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: 4
• 质子供体: 1
• Log P: -0.15
• LOG S: -2.98
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 2