N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3,6-trifluorobenzamide

• ChemBase编号: 430192
• 分子式: C24H19ClF3NO4
• 平均质量: 477.8601696
• 单一同位素质量: 477.09547043
• SMILES: c1(C(=O)NCC2Oc3c(cc(c4c(ccc(c4)OC)OC)cc3Cl)C2)c(c(ccc1F)F)F
• Canonical SMILES: COc1ccc(c(c1)c1cc2CC(Oc2c(c1)Cl)CNC(=O)c1c(F)ccc(c1F)F)OC
• InChI: InChI=1S/C24H19ClF3NO4/c1-31-14-3-6-20(32-2)16(10-14)12-7-13-8-15(33-23(13)17(25)9-12)11-29-24(30)21-18(26)4-5-19(27)22(21)28/h3-7,9-10,15H,8,11H2,1-2H3,(H,29,30)
• InChIKey: JNBHDEKNYBZZGW-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}-2,3,6-trifluorobenzamide
• IUPAC传统名: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3,6-trifluorobenzamide
• 别名: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3,6-trifluorobenzamide

理论计算性质

JChem

• Acid pKa: 11.14898
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.1552997
• LogD (pH = 7.4): 5.155232
• Log P: 5.1553006
• 摩尔折射率: 117.0817 cm^3
• 极化性: 45.200176 Å^3
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.94
• LOG S: -8.04
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 4