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

• ChemBase编号: 398262
• 分子式: C22H22ClNO5
• 平均质量: 415.86678
• 单一同位素质量: 415.11865049
• SMILES: c12c(cc(cc1c1ccc(C(=O)OC)cc1)Cl)CC(O2)CNC(=O)C1COCC1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1cc(Cl)cc2c1OC(C2)CNC(=O)C1CCOC1
• InChI: InChI=1S/C22H22ClNO5/c1-27-22(26)14-4-2-13(3-5-14)19-10-17(23)8-16-9-18(29-20(16)19)11-24-21(25)15-6-7-28-12-15/h2-5,8,10,15,18H,6-7,9,11-12H2,1H3,(H,24,25)
• InChIKey: OWQKQNZJYPHXTJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.615256
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3241844
• LogD (pH = 7.4): 3.3241844
• Log P: 3.3241844
• 摩尔折射率: 108.8566 cm^3
• 极化性: 43.415367 Å^3
• 极化表面积: 73.86 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: 4.13
• LOG S: -5.71
• 极化表面积: 73.86 Å^2
• 可自由旋转的化学键: 5