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

• ChemBase编号: 356431
• 分子式: C25H25NO5
• 平均质量: 419.4697
• 单一同位素质量: 419.17327291
• SMILES: c1(c2c(cc(c1)C)CC(O2)CNC(=O)CCc1occc1)c1c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1c1cc(C)cc2c1OC(C2)CNC(=O)CCc1ccco1
• InChI: InChI=1S/C25H25NO5/c1-16-12-17-14-19(15-26-23(27)10-9-18-6-5-11-30-18)31-24(17)22(13-16)20-7-3-4-8-21(20)25(28)29-2/h3-8,11-13,19H,9-10,14-15H2,1-2H3,(H,26,27)
• InChIKey: ILNQCXUJSCYZGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.055081
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.2844644
• LogD (pH = 7.4): 4.2844644
• Log P: 4.2844644
• 摩尔折射率: 116.9651 cm^3
• 极化性: 46.120525 Å^3
• 极化表面积: 77.77 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: 5
• 质子供体: 1
• Log P: 4.85
• LOG S: -5.84
• 极化表面积: 77.77 Å^2
• 可自由旋转的化学键: 7