N-{[7-chloro-5-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-(4-fluorophenyl)-4-oxobutanamide

• ChemBase编号: 404313
• 分子式: C23H19ClFN3O3
• 平均质量: 439.8666632
• 单一同位素质量: 439.10989738
• SMILES: c12c(cc(cc2Cl)c2cncnc2)CC(O1)CNC(=O)CCC(=O)c1ccc(cc1)F
• Canonical SMILES: O=C(CCC(=O)c1ccc(cc1)F)NCC1Cc2c(O1)c(Cl)cc(c2)c1cncnc1
• InChI: InChI=1S/C23H19ClFN3O3/c24-20-9-15(17-10-26-13-27-11-17)7-16-8-19(31-23(16)20)12-28-22(30)6-5-21(29)14-1-3-18(25)4-2-14/h1-4,7,9-11,13,19H,5-6,8,12H2,(H,28,30)
• InChIKey: AZZLTJLCZKTVGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-chloro-5-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-(4-fluorophenyl)-4-oxobutanamide
• IUPAC传统名: N-{[7-chloro-5-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-(4-fluorophenyl)-4-oxobutanamide
• 别名: N-{[7-chloro-5-(5-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-(4-fluorophenyl)-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 13.856053
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9866319
• LogD (pH = 7.4): 2.986656
• Log P: 2.9866564
• 摩尔折射率: 114.4267 cm^3
• 极化性: 44.740955 Å^3
• 极化表面积: 81.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.6
• LOG S: -5.66
• 极化表面积: 81.18 Å^2
• 可自由旋转的化学键: 7