methyl 6-[2-({2-[4-(methylsulfanyl)phenyl]acetamido}methyl)-2,3-dihydro-1-benzofuran-7-yl]pyridine-3-carboxylate

• ChemBase编号: 326659
• 分子式: C25H24N2O4S
• 平均质量: 448.53406
• 单一同位素质量: 448.14567826
• SMILES: c12c(c3ncc(C(=O)OC)cc3)cccc2CC(O1)CNC(=O)Cc1ccc(SC)cc1
• Canonical SMILES: COC(=O)c1ccc(nc1)c1cccc2c1OC(C2)CNC(=O)Cc1ccc(cc1)SC
• InChI: InChI=1S/C25H24N2O4S/c1-30-25(29)18-8-11-22(26-14-18)21-5-3-4-17-13-19(31-24(17)21)15-27-23(28)12-16-6-9-20(32-2)10-7-16/h3-11,14,19H,12-13,15H2,1-2H3,(H,27,28)
• InChIKey: UTHJMPCXHLWNRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[2-({2-[4-(methylsulfanyl)phenyl]acetamido}methyl)-2,3-dihydro-1-benzofuran-7-yl]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-[2-({2-[4-(methylsulfanyl)phenyl]acetamido}methyl)-2,3-dihydro-1-benzofuran-7-yl]pyridine-3-carboxylate
• 别名: methyl 6-{2-[({[4-(methylthio)phenyl]acetyl}amino)methyl]-2,3-dihydro-1-benzofuran-7-yl}nicotinate

理论计算性质

JChem

• Acid pKa: 15.173125
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.2184143
• LogD (pH = 7.4): 4.2185287
• Log P: 4.21853
• 摩尔折射率: 125.008 cm^3
• 极化性: 49.64392 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: 4.28
• LOG S: -6.59
• 极化表面积: 77.52 Å^2
• 可自由旋转的化学键: 6