N-{[5-chloro-7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3,6-trifluorobenzamide

• ChemBase编号: 412956
• 分子式: C21H14ClF3N2O2
• 平均质量: 418.7962696
• 单一同位素质量: 418.06959004
• SMILES: c1(C(=O)NCC2Oc3c(cc(cc3c3ccncc3)Cl)C2)c(c(ccc1F)F)F
• Canonical SMILES: Clc1cc2CC(Oc2c(c1)c1ccncc1)CNC(=O)c1c(F)ccc(c1F)F
• InChI: InChI=1S/C21H14ClF3N2O2/c22-13-7-12-8-14(29-20(12)15(9-13)11-3-5-26-6-4-11)10-27-21(28)18-16(23)1-2-17(24)19(18)25/h1-7,9,14H,8,10H2,(H,27,28)
• InChIKey: YVJCKXLLPDTNLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-chloro-7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3,6-trifluorobenzamide
• IUPAC传统名: N-{[5-chloro-7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3,6-trifluorobenzamide
• 别名: N-{[5-chloro-7-(4-pyridinyl)-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.2078576
• LogD (pH = 7.4): 4.2522964
• Log P: 4.2529707
• 摩尔折射率: 101.9984 cm^3
• 极化性: 39.227116 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.03
• LOG S: -7.27
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4