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

• ChemBase编号: 414695
• 分子式: C23H24ClNO5
• 平均质量: 429.89336
• 单一同位素质量: 429.13430055
• SMILES: c12c(cc(cc2Cl)c2cc(C(=O)OC)ccc2)CC(O1)CNC(=O)C1CCOCC1
• Canonical SMILES: COC(=O)c1cccc(c1)c1cc2CC(Oc2c(c1)Cl)CNC(=O)C1CCOCC1
• InChI: InChI=1S/C23H24ClNO5/c1-28-23(27)16-4-2-3-15(9-16)17-10-18-11-19(30-21(18)20(24)12-17)13-25-22(26)14-5-7-29-8-6-14/h2-4,9-10,12,14,19H,5-8,11,13H2,1H3,(H,25,26)
• InChIKey: TUWIHTLWIYQRTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.634701
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6128457
• LogD (pH = 7.4): 3.6128457
• Log P: 3.6128457
• 摩尔折射率: 113.6116 cm^3
• 极化性: 45.2737 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: 3.53
• LOG S: -5.88
• 极化表面积: 73.86 Å^2
• 可自由旋转的化学键: 5