N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase编号: 711381
• 分子式: C28H26FN3O4
• 平均质量: 487.5221432
• 单一同位素质量: 487.19073455
• SMILES: c1(c2c(cc(c1)C)CC(O2)CNC(=O)c1cc(N2C(=O)NCC2)ccc1)c1cc(C(=O)C)ccc1F
• Canonical SMILES: Cc1cc2CC(Oc2c(c1)c1cc(ccc1F)C(=O)C)CNC(=O)c1cccc(c1)N1CCNC1=O
• InChI: InChI=1S/C28H26FN3O4/c1-16-10-20-13-22(36-26(20)24(11-16)23-14-18(17(2)33)6-7-25(23)29)15-31-27(34)19-4-3-5-21(12-19)32-9-8-30-28(32)35/h3-7,10-12,14,22H,8-9,13,15H2,1-2H3,(H,30,35)(H,31,34)
• InChIKey: GHOPVEVFQXHOGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC传统名: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(2-oxoimidazolidin-1-yl)benzamide
• 别名: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(2-oxo-1-imidazolidinyl)benzamide

理论计算性质

JChem

• LogD (pH = 7.4): 3.4726455
• Log P: 3.4726455
• 摩尔折射率: 133.945 cm^3
• 极化性: 51.457188 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.55201
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4726455

Provided by Chembridge

• Log P: 3.89
• LOG S: -7.96
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2