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

• ChemBase编号: 343717
• 分子式: C21H16ClFN2O2
• 平均质量: 382.8153432
• 单一同位素质量: 382.08843366
• SMILES: c12c(cc(cc1c1ccncc1)Cl)CC(O2)CNC(=O)c1cc(F)ccc1
• Canonical SMILES: Clc1cc2CC(Oc2c(c1)c1ccncc1)CNC(=O)c1cccc(c1)F
• InChI: InChI=1S/C21H16ClFN2O2/c22-16-8-15-10-18(12-25-21(26)14-2-1-3-17(23)9-14)27-20(15)19(11-16)13-4-6-24-7-5-13/h1-9,11,18H,10,12H2,(H,25,26)
• InChIKey: FBFDMHDWLAHEDS-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}-3-fluorobenzamide
• IUPAC传统名: N-{[5-chloro-7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-fluorobenzamide
• 别名: N-{[5-chloro-7-(4-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-fluorobenzamide

理论计算性质

JChem

• 摩尔折射率: 101.5656 cm^3
• 极化性: 39.78601 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
• Acid pKa: 14.297854
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9224546
• LogD (pH = 7.4): 3.9669611
• Log P: 3.967567

Provided by Chembridge

• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 4.53
• LOG S: -6.67