4-(4-fluoro-2-{[2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamido]methyl}-2,3-dihydro-1-benzofuran-7-yl)benzamide

• ChemBase编号: 433556
• 分子式: C28H26FN3O4
• 平均质量: 487.5221432
• 单一同位素质量: 487.19073455
• SMILES: c12c(c(ccc1c1ccc(C(=O)N)cc1)F)CC(O2)CNC(=O)CN1C(=O)CC(C1)c1ccccc1
• Canonical SMILES: O=C(CN1CC(CC1=O)c1ccccc1)NCC1Cc2c(O1)c(ccc2F)c1ccc(cc1)C(=O)N
• InChI: InChI=1S/C28H26FN3O4/c29-24-11-10-22(18-6-8-19(9-7-18)28(30)35)27-23(24)13-21(36-27)14-31-25(33)16-32-15-20(12-26(32)34)17-4-2-1-3-5-17/h1-11,20-21H,12-16H2,(H2,30,35)(H,31,33)
• InChIKey: IFBAHOXTQULJLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluoro-2-{[2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamido]methyl}-2,3-dihydro-1-benzofuran-7-yl)benzamide
• IUPAC传统名: 4-(4-fluoro-2-{[2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamido]methyl}-2,3-dihydro-1-benzofuran-7-yl)benzamide
• 别名: 4-[4-fluoro-2-({[(2-oxo-4-phenyl-1-pyrrolidinyl)acetyl]amino}methyl)-2,3-dihydro-1-benzofuran-7-yl]benzamide

理论计算性质

JChem

• Acid pKa: 14.192688
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4218326
• LogD (pH = 7.4): 2.421833
• Log P: 2.421833
• 摩尔折射率: 132.4877 cm^3
• 极化性: 51.562458 Å^3
• 极化表面积: 101.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.61
• LOG S: -5.84
• 极化表面积: 101.73 Å^2
• 可自由旋转的化学键: 7