N-{[5-fluoro-7-(pyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(2-methyl-1H-indol-3-yl)acetamide

• ChemBase编号: 713614
• 分子式: C25H22FN3O2
• 平均质量: 415.4594832
• 单一同位素质量: 415.16960518
• SMILES: c1(c([nH]c2c1cccc2)C)CC(=O)NCC1Oc2c(c3ncccc3)cc(cc2C1)F
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cccc2)NCC1Cc2c(O1)c(cc(c2)F)c1ccccn1
• InChI: InChI=1S/C25H22FN3O2/c1-15-20(19-6-2-3-8-23(19)29-15)13-24(30)28-14-18-11-16-10-17(26)12-21(25(16)31-18)22-7-4-5-9-27-22/h2-10,12,18,29H,11,13-14H2,1H3,(H,28,30)
• InChIKey: GSMRPMPBRXKOIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-fluoro-7-(pyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(2-methyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-{[5-fluoro-7-(pyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(2-methyl-1H-indol-3-yl)acetamide
• 别名: N-{[5-fluoro-7-(2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(2-methyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.917767
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.0234356
• LogD (pH = 7.4): 4.0278053
• Log P: 4.027861
• 摩尔折射率: 116.6764 cm^3
• 极化性: 46.9657 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.26
• LOG S: -6.72
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 5