1-(4-chlorophenyl)-N-{[5-fluoro-7-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclobutane-1-carboxamide

• ChemBase编号: 511977
• 分子式: C24H21ClFN3O2
• 平均质量: 437.8938432
• 单一同位素质量: 437.13063283
• SMILES: c12c(c3cncnc3)cc(cc1CC(O2)CNC(=O)C1(c2ccc(cc2)Cl)CCC1)F
• Canonical SMILES: Fc1cc2CC(Oc2c(c1)c1cncnc1)CNC(=O)C1(CCC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C24H21ClFN3O2/c25-18-4-2-17(3-5-18)24(6-1-7-24)23(30)29-13-20-9-15-8-19(26)10-21(22(15)31-20)16-11-27-14-28-12-16/h2-5,8,10-12,14,20H,1,6-7,9,13H2,(H,29,30)
• InChIKey: MXBLQLIYPCAKQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-N-{[5-fluoro-7-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclobutane-1-carboxamide
• IUPAC传统名: 1-(4-chlorophenyl)-N-{[5-fluoro-7-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclobutane-1-carboxamide
• 别名: 1-(4-chlorophenyl)-N-{[5-fluoro-7-(5-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.957102
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.3217216
• LogD (pH = 7.4): 4.3217373
• Log P: 4.321738
• 摩尔折射率: 116.3125 cm^3
• 极化性: 45.761265 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: 4.27
• LOG S: -5.63
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5