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

• ChemBase编号: 342487
• 分子式: C21H23FN2O2
• 平均质量: 354.4179232
• 单一同位素质量: 354.17435621
• SMILES: c12c(c(ccc1c1ccncc1)F)CC(O2)CNC(=O)CC1CCCC1
• Canonical SMILES: O=C(CC1CCCC1)NCC1Cc2c(O1)c(ccc2F)c1ccncc1
• InChI: InChI=1S/C21H23FN2O2/c22-19-6-5-17(15-7-9-23-10-8-15)21-18(19)12-16(26-21)13-24-20(25)11-14-3-1-2-4-14/h5-10,14,16H,1-4,11-13H2,(H,24,25)
• InChIKey: HZIGSBVTIKALHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.860162
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3088126
• LogD (pH = 7.4): 3.3660884
• Log P: 3.3668828
• 摩尔折射率: 97.2666 cm^3
• 极化性: 38.86312 Å^3
• 极化表面积: 51.22 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: 1
• Log P: 3.98
• LOG S: -5.87
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5