3-acetamido-N-({7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)propanamide

• ChemBase编号: 353847
• 分子式: C21H21F3N2O3
• 平均质量: 406.3982496
• 单一同位素质量: 406.1504272
• SMILES: c12c(c3c(C(F)(F)F)cccc3)cccc2CC(O1)CNC(=O)CCNC(=O)C
• Canonical SMILES: O=C(NCC1Cc2c(O1)c(ccc2)c1ccccc1C(F)(F)F)CCNC(=O)C
• InChI: InChI=1S/C21H21F3N2O3/c1-13(27)25-10-9-19(28)26-12-15-11-14-5-4-7-17(20(14)29-15)16-6-2-3-8-18(16)21(22,23)24/h2-8,15H,9-12H2,1H3,(H,25,27)(H,26,28)
• InChIKey: GVOJWPFEUOXRSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-acetamido-N-({7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)propanamide
• IUPAC传统名: 3-acetamido-N-({7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)propanamide
• 别名: N~3~-acetyl-N~1~-({7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 14.137868
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5938962
• LogD (pH = 7.4): 2.5938962
• Log P: 2.5938962
• 摩尔折射率: 101.5074 cm^3
• 极化性: 39.37022 Å^3
• 极化表面积: 67.43 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: 3
• 质子供体: 2
• Log P: 3.63
• LOG S: -5.35
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 6