methyl 2-(5-methyl-2-{[2-(pyridin-4-ylsulfanyl)acetamido]methyl}-2,3-dihydro-1-benzofuran-7-yl)benzoate

• ChemBase编号: 440185
• 分子式: C25H24N2O4S
• 平均质量: 448.53406
• 单一同位素质量: 448.14567826
• SMILES: c1(c2c(cc(c1)C)CC(O2)CNC(=O)CSc1ccncc1)c1c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1c1cc(C)cc2c1OC(C2)CNC(=O)CSc1ccncc1
• InChI: InChI=1S/C25H24N2O4S/c1-16-11-17-13-18(14-27-23(28)15-32-19-7-9-26-10-8-19)31-24(17)22(12-16)20-5-3-4-6-21(20)25(29)30-2/h3-12,18H,13-15H2,1-2H3,(H,27,28)
• InChIKey: HCAHCZMZSSHNRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(5-methyl-2-{[2-(pyridin-4-ylsulfanyl)acetamido]methyl}-2,3-dihydro-1-benzofuran-7-yl)benzoate
• IUPAC传统名: methyl 2-(5-methyl-2-{[2-(pyridin-4-ylsulfanyl)acetamido]methyl}-2,3-dihydro-1-benzofuran-7-yl)benzoate
• 别名: methyl 2-[5-methyl-2-({[(4-pyridinylthio)acetyl]amino}methyl)-2,3-dihydro-1-benzofuran-7-yl]benzoate

理论计算性质

JChem

• Acid pKa: 14.902279
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7730453
• LogD (pH = 7.4): 3.8735132
• Log P: 3.8750024
• 摩尔折射率: 125.3458 cm^3
• 极化性: 49.566753 Å^3
• 极化表面积: 77.52 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: 4.6
• LOG S: -5.76
• 极化表面积: 77.52 Å^2
• 可自由旋转的化学键: 7