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

• ChemBase编号: 718687
• 分子式: C25H30ClNO5
• 平均质量: 459.9624
• 单一同位素质量: 459.18125075
• SMILES: c12c(cc(c3c(ccc(c3)OC)OC)cc2Cl)CC(O1)CNC(=O)C1CC(OCC1)(C)C
• Canonical SMILES: COc1ccc(cc1c1cc2CC(Oc2c(c1)Cl)CNC(=O)C1CCOC(C1)(C)C)OC
• InChI: InChI=1S/C25H30ClNO5/c1-25(2)13-15(7-8-31-25)24(28)27-14-19-10-17-9-16(11-21(26)23(17)32-19)20-12-18(29-3)5-6-22(20)30-4/h5-6,9,11-12,15,19H,7-8,10,13-14H2,1-4H3,(H,27,28)
• InChIKey: DIVWKFCRNNRHLD-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}-2,2-dimethyloxane-4-carboxamide
• IUPAC传统名: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,2-dimethyloxane-4-carboxamide
• 别名: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,2-dimethyltetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.579529
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.9911776
• LogD (pH = 7.4): 3.9911778
• Log P: 3.9911778
• 摩尔折射率: 123.5697 cm^3
• 极化性: 49.56815 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: 4.04
• LOG S: -6.37
• 极化表面积: 66.02 Å^2
• 可自由旋转的化学键: 4