1-(4-chlorophenyl)-N-{[4-fluoro-7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclobutane-1-carboxamide

• ChemBase编号: 471507
• 分子式: C24H21ClFN3O2
• 平均质量: 437.8938432
• 单一同位素质量: 437.13063283
• SMILES: c12c(c3ncccn3)ccc(c1CC(O2)CNC(=O)C1(c2ccc(cc2)Cl)CCC1)F
• Canonical SMILES: Clc1ccc(cc1)C1(CCC1)C(=O)NCC1Cc2c(O1)c(ccc2F)c1ncccn1
• InChI: InChI=1S/C24H21ClFN3O2/c25-16-5-3-15(4-6-16)24(9-1-10-24)23(30)29-14-17-13-19-20(26)8-7-18(21(19)31-17)22-27-11-2-12-28-22/h2-8,11-12,17H,1,9-10,13-14H2,(H,29,30)
• InChIKey: XEAFVQZOSFMFRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-N-{[4-fluoro-7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclobutane-1-carboxamide
• IUPAC传统名: 1-(4-chlorophenyl)-N-{[4-fluoro-7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclobutane-1-carboxamide
• 别名: 1-(4-chlorophenyl)-N-{[4-fluoro-7-(2-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.960224
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.966574
• LogD (pH = 7.4): 4.96659
• Log P: 4.9665904
• 摩尔折射率: 126.5874 cm^3
• 极化性: 45.09708 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: 4.48
• LOG S: -5.9
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5