methyl 2-{5-methyl-2-[(oxolan-2-ylformamido)methyl]-2,3-dihydro-1-benzofuran-7-yl}benzoate

• ChemBase编号: 395723
• 分子式: C23H25NO5
• 平均质量: 395.4483
• 单一同位素质量: 395.17327291
• SMILES: c1(c2c(cc(c1)C)CC(O2)CNC(=O)C1OCCC1)c1c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1c1cc(C)cc2c1OC(C2)CNC(=O)C1CCCO1
• InChI: InChI=1S/C23H25NO5/c1-14-10-15-12-16(13-24-22(25)20-8-5-9-28-20)29-21(15)19(11-14)17-6-3-4-7-18(17)23(26)27-2/h3-4,6-7,10-11,16,20H,5,8-9,12-13H2,1-2H3,(H,24,25)
• InChIKey: SFSZKXOACPICMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{5-methyl-2-[(oxolan-2-ylformamido)methyl]-2,3-dihydro-1-benzofuran-7-yl}benzoate
• IUPAC传统名: methyl 2-{5-methyl-2-[(oxolan-2-ylformamido)methyl]-2,3-dihydro-1-benzofuran-7-yl}benzoate
• 别名: methyl 2-(5-methyl-2-{[(tetrahydro-2-furanylcarbonyl)amino]methyl}-2,3-dihydro-1-benzofuran-7-yl)benzoate

理论计算性质

JChem

• Acid pKa: 13.900892
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.544849
• LogD (pH = 7.4): 3.5448487
• Log P: 3.544849
• 摩尔折射率: 108.837 cm^3
• 极化性: 43.309555 Å^3
• 极化表面积: 73.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.21
• LOG S: -4.48
• 极化表面积: 73.86 Å^2
• 可自由旋转的化学键: 5