2-cyclopentyl-2-phenyl-N-{[7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide

• ChemBase编号: 338424
• 分子式: C26H27N3O2
• 平均质量: 413.51148
• 单一同位素质量: 413.21032712
• SMILES: c12c(c3ncccn3)cccc2CC(O1)CNC(=O)C(c1ccccc1)C1CCCC1
• Canonical SMILES: O=C(C(c1ccccc1)C1CCCC1)NCC1Cc2c(O1)c(ccc2)c1ncccn1
• InChI: InChI=1S/C26H27N3O2/c30-26(23(19-10-4-5-11-19)18-8-2-1-3-9-18)29-17-21-16-20-12-6-13-22(24(20)31-21)25-27-14-7-15-28-25/h1-3,6-9,12-15,19,21,23H,4-5,10-11,16-17H2,(H,29,30)
• InChIKey: UUNQCTUJRISOTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-2-phenyl-N-{[7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
• IUPAC传统名: 2-cyclopentyl-2-phenyl-N-{[7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
• 别名: 2-cyclopentyl-2-phenyl-N-{[7-(2-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.362253
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.813912
• LogD (pH = 7.4): 4.813926
• Log P: 4.813926
• 摩尔折射率: 130.8158 cm^3
• 极化性: 47.267246 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.54
• LOG S: -6.61
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 6