methyl 3-(7-chloro-2-{[(2-oxo-2H-pyran-5-yl)formamido]methyl}-2,3-dihydro-1-benzofuran-5-yl)benzoate

• ChemBase编号: 419492
• 分子式: C23H18ClNO6
• 平均质量: 439.84512
• 单一同位素质量: 439.08226498
• SMILES: c1(C(=O)NCC2Oc3c(cc(cc3Cl)c3cc(C(=O)OC)ccc3)C2)coc(=O)cc1
• Canonical SMILES: COC(=O)c1cccc(c1)c1cc2CC(Oc2c(c1)Cl)CNC(=O)c1ccc(=O)oc1
• InChI: InChI=1S/C23H18ClNO6/c1-29-23(28)14-4-2-3-13(7-14)16-8-17-9-18(31-21(17)19(24)10-16)11-25-22(27)15-5-6-20(26)30-12-15/h2-8,10,12,18H,9,11H2,1H3,(H,25,27)
• InChIKey: IFCXDOORDJLTLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(7-chloro-2-{[(2-oxo-2H-pyran-5-yl)formamido]methyl}-2,3-dihydro-1-benzofuran-5-yl)benzoate
• IUPAC传统名: methyl 3-(7-chloro-2-{[(6-oxopyran-3-yl)formamido]methyl}-2,3-dihydro-1-benzofuran-5-yl)benzoate
• 别名: methyl 3-[7-chloro-2-({[(2-oxo-2H-pyran-5-yl)carbonyl]amino}methyl)-2,3-dihydro-1-benzofuran-5-yl]benzoate

理论计算性质

JChem

• Acid pKa: 14.238484
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5962615
• LogD (pH = 7.4): 3.596262
• Log P: 3.596262
• 摩尔折射率: 114.3119 cm^3
• 极化性: 44.88011 Å^3
• 极化表面积: 90.93 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: 6
• 质子供体: 1
• Log P: 4.31
• LOG S: -6.43
• 极化表面积: 94.84 Å^2
• 可自由旋转的化学键: 5