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

• ChemBase编号: 394316
• 分子式: C23H27NO4
• 平均质量: 381.46478
• 单一同位素质量: 381.19400835
• SMILES: c1(c2c(cc(c1)C)CC(O2)CNC(=O)C(CC)C)c1c(C(=O)OC)cccc1
• Canonical SMILES: CCC(C(=O)NCC1Cc2c(O1)c(cc(c2)C)c1ccccc1C(=O)OC)C
• InChI: InChI=1S/C23H27NO4/c1-5-15(3)22(25)24-13-17-12-16-10-14(2)11-20(21(16)28-17)18-8-6-7-9-19(18)23(26)27-4/h6-11,15,17H,5,12-13H2,1-4H3,(H,24,25)
• InChIKey: LRGNCFZMWUUCIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.411968
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.789307
• LogD (pH = 7.4): 4.7893076
• Log P: 4.7893076
• 摩尔折射率: 108.8997 cm^3
• 极化性: 43.35405 Å^3
• 极化表面积: 64.63 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: 4.95
• LOG S: -5.12
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 5