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

• ChemBase编号: 397603
• 分子式: C23H21ClN2O4S
• 平均质量: 456.94184
• 单一同位素质量: 456.09105584
• SMILES: c12c(cc(cc1c1ccc(C(=O)OC)cc1)Cl)CC(O2)CNC(=O)Cc1nc(sc1)C
• Canonical SMILES: COC(=O)c1ccc(cc1)c1cc(Cl)cc2c1OC(C2)CNC(=O)Cc1csc(n1)C
• InChI: InChI=1S/C23H21ClN2O4S/c1-13-26-18(12-31-13)10-21(27)25-11-19-8-16-7-17(24)9-20(22(16)30-19)14-3-5-15(6-4-14)23(28)29-2/h3-7,9,12,19H,8,10-11H2,1-2H3,(H,25,27)
• InChIKey: QOOYURLLRVTKAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.388844
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.1925297
• LogD (pH = 7.4): 4.1938705
• Log P: 4.1938877
• 摩尔折射率: 118.8599 cm^3
• 极化性: 47.06101 Å^3
• 极化表面积: 77.52 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: 5
• 质子供体: 1
• Log P: 4.47
• LOG S: -7.47
• 极化表面积: 77.52 Å^2
• 可自由旋转的化学键: 6