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

• ChemBase编号: 338530
• 分子式: C25H24FNO4
• 平均质量: 421.4607632
• 单一同位素质量: 421.16893647
• SMILES: c1(c2c(cc(c1)C)CC(O2)CNC(=O)CCc1occc1)c1cc(C(=O)C)ccc1F
• Canonical SMILES: O=C(CCc1ccco1)NCC1Cc2c(O1)c(cc(c2)C)c1cc(ccc1F)C(=O)C
• InChI: InChI=1S/C25H24FNO4/c1-15-10-18-12-20(14-27-24(29)8-6-19-4-3-9-30-19)31-25(18)22(11-15)21-13-17(16(2)28)5-7-23(21)26/h3-5,7,9-11,13,20H,6,8,12,14H2,1-2H3,(H,27,29)
• InChIKey: BYCBQYOIAWKVMY-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-(furan-2-yl)propanamide
• IUPAC传统名: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(furan-2-yl)propanamide
• 别名: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(2-furyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.534725
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9813368
• LogD (pH = 7.4): 3.9813368
• Log P: 3.9813368
• 摩尔折射率: 115.559 cm^3
• 极化性: 45.088444 Å^3
• 极化表面积: 68.54 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: 1
• Log P: 4.55
• LOG S: -6.44
• 极化表面积: 68.54 Å^2
• 可自由旋转的化学键: 7