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

• ChemBase编号: 515500
• 分子式: C22H18ClNO5
• 平均质量: 411.83502
• 单一同位素质量: 411.08735036
• SMILES: c1(C(=O)NCC2Oc3c(cc(cc3Cl)c3cc(C(=O)OC)ccc3)C2)cocc1
• Canonical SMILES: COC(=O)c1cccc(c1)c1cc2CC(Oc2c(c1)Cl)CNC(=O)c1cocc1
• InChI: InChI=1S/C22H18ClNO5/c1-27-22(26)14-4-2-3-13(7-14)16-8-17-9-18(29-20(17)19(23)10-16)11-24-21(25)15-5-6-28-12-15/h2-8,10,12,18H,9,11H2,1H3,(H,24,25)
• InChIKey: JWQINZKQHXKGSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{7-chloro-2-[(furan-3-ylformamido)methyl]-2,3-dihydro-1-benzofuran-5-yl}benzoate
• IUPAC传统名: methyl 3-{7-chloro-2-[(furan-3-ylformamido)methyl]-2,3-dihydro-1-benzofuran-5-yl}benzoate
• 别名: methyl 3-{7-chloro-2-[(3-furoylamino)methyl]-2,3-dihydro-1-benzofuran-5-yl}benzoate

理论计算性质

JChem

• Acid pKa: 14.007479
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1862597
• LogD (pH = 7.4): 4.1862597
• Log P: 4.1862597
• 摩尔折射率: 108.0448 cm^3
• 极化性: 42.35571 Å^3
• 极化表面积: 77.77 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: 5
• 质子供体: 1
• Log P: 4.81
• LOG S: -6.65
• 极化表面积: 77.77 Å^2
• 可自由旋转的化学键: 5