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

• ChemBase编号: 684046
• 分子式: C21H22FN3O2
• 平均质量: 367.4166832
• 单一同位素质量: 367.16960518
• SMILES: c12c(c3ncccn3)ccc(c1CC(O2)CNC(=O)CC1=CCCCC1)F
• Canonical SMILES: O=C(CC1=CCCCC1)NCC1Cc2c(O1)c(ccc2F)c1ncccn1
• InChI: InChI=1S/C21H22FN3O2/c22-18-8-7-16(21-23-9-4-10-24-21)20-17(18)12-15(27-20)13-25-19(26)11-14-5-2-1-3-6-14/h4-5,7-10,15H,1-3,6,11-13H2,(H,25,26)
• InChIKey: CXNUMOSGSATWSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclohex-1-en-1-yl)-N-{[4-fluoro-7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
• IUPAC传统名: 2-(cyclohex-1-en-1-yl)-N-{[4-fluoro-7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
• 别名: 2-(1-cyclohexen-1-yl)-N-{[4-fluoro-7-(2-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.671502
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3156295
• LogD (pH = 7.4): 3.3156455
• Log P: 3.3156457
• 摩尔折射率: 111.8137 cm^3
• 极化性: 38.91441 Å^3
• 极化表面积: 64.11 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: 4
• 质子供体: 1
• Log P: 3.51
• LOG S: -5.54
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5