2-acetamido-3-methyl-N-({5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)butanamide

• ChemBase编号: 519894
• 分子式: C23H25F3N2O4
• 平均质量: 450.4508096
• 单一同位素质量: 450.17664195
• SMILES: C(Oc1cc(c2cc3c(OC(C3)CNC(=O)C(NC(=O)C)C(C)C)cc2)ccc1)(F)(F)F
• Canonical SMILES: CC(=O)NC(C(=O)NCC1Cc2c(O1)ccc(c2)c1cccc(c1)OC(F)(F)F)C(C)C
• InChI: InChI=1S/C23H25F3N2O4/c1-13(2)21(28-14(3)29)22(30)27-12-19-11-17-9-16(7-8-20(17)31-19)15-5-4-6-18(10-15)32-23(24,25)26/h4-10,13,19,21H,11-12H2,1-3H3,(H,27,30)(H,28,29)
• InChIKey: ICTSYGMVNVTPHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-acetamido-3-methyl-N-({5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)butanamide
• IUPAC传统名: 2-acetamido-3-methyl-N-({5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)butanamide
• 别名: N~2~-acetyl-N~1~-({5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)valinamide

理论计算性质

JChem

• Acid pKa: 12.799536
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.366406
• LogD (pH = 7.4): 4.3664045
• Log P: 4.366406
• 摩尔折射率: 107.3941 cm^3
• 极化性: 43.75797 Å^3
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.79
• LOG S: -5.58
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 6