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

• ChemBase编号: 386163
• 分子式: C22H23NO4
• 平均质量: 365.42232
• 单一同位素质量: 365.16270822
• SMILES: c1(c2c(cc(c1)C)CC(O2)CNC(=O)C1CC1)c1c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1c1cc(C)cc2c1OC(C2)CNC(=O)C1CC1
• InChI: InChI=1S/C22H23NO4/c1-13-9-15-11-16(12-23-21(24)14-7-8-14)27-20(15)19(10-13)17-5-3-4-6-18(17)22(25)26-2/h3-6,9-10,14,16H,7-8,11-12H2,1-2H3,(H,23,24)
• InChIKey: JIQCLHSEKIHHHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.275196
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8810127
• LogD (pH = 7.4): 3.881013
• Log P: 3.881013
• 摩尔折射率: 102.4965 cm^3
• 极化性: 40.778297 Å^3
• 极化表面积: 64.63 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: 4
• 质子供体: 1
• Log P: 3.93
• LOG S: -4.92
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 5