N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}oxane-4-carboxamide

• ChemBase编号: 849868
• 分子式: C23H26ClNO5
• 平均质量: 431.90924
• 单一同位素质量: 431.14995062
• SMILES: c12c(cc(c3c(ccc(c3)OC)OC)cc2Cl)CC(O1)CNC(=O)C1CCOCC1
• Canonical SMILES: COc1ccc(cc1c1cc2CC(Oc2c(c1)Cl)CNC(=O)C1CCOCC1)OC
• InChI: InChI=1S/C23H26ClNO5/c1-27-17-3-4-21(28-2)19(12-17)15-9-16-10-18(30-22(16)20(24)11-15)13-25-23(26)14-5-7-29-8-6-14/h3-4,9,11-12,14,18H,5-8,10,13H2,1-2H3,(H,25,26)
• InChIKey: WWLRBYSDELGHDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}oxane-4-carboxamide
• IUPAC传统名: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}oxane-4-carboxamide
• 别名: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.4586
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2940261
• LogD (pH = 7.4): 3.2940261
• Log P: 3.2940261
• 摩尔折射率: 114.5127 cm^3
• 极化性: 45.88925 Å^3
• 极化表面积: 66.02 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: 3.0
• LOG S: -5.25
• 极化表面积: 66.02 Å^2
• 可自由旋转的化学键: 4