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

• ChemBase编号: 398505
• 分子式: C21H16ClFN2O2
• 平均质量: 382.8153432
• 单一同位素质量: 382.08843366
• SMILES: c12OC(Cc2cccc1c1ccncc1)CNC(=O)c1c(F)cccc1Cl
• Canonical SMILES: O=C(c1c(F)cccc1Cl)NCC1Cc2c(O1)c(ccc2)c1ccncc1
• InChI: InChI=1S/C21H16ClFN2O2/c22-17-5-2-6-18(23)19(17)21(26)25-12-15-11-14-3-1-4-16(20(14)27-15)13-7-9-24-10-8-13/h1-10,15H,11-12H2,(H,25,26)
• InChIKey: XRICMEYNOBQPPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-6-fluoro-N-{[7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide
• IUPAC传统名: 2-chloro-6-fluoro-N-{[7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide
• 别名: 2-chloro-6-fluoro-N-{[7-(4-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 12.069894
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9151406
• LogD (pH = 7.4): 3.9668474
• Log P: 3.967567
• 摩尔折射率: 101.5656 cm^3
• 极化性: 39.812817 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: 3.28
• LOG S: -6.42
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4