N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-chlorothiophene-2-carboxamide

• ChemBase编号: 488859
• 分子式: C23H19ClFNO3S
• 平均质量: 443.9182632
• 单一同位素质量: 443.07582037
• SMILES: c1(C(=O)NCC2Oc3c(c4cc(C(=O)C)ccc4F)cc(cc3C2)C)c(ccs1)Cl
• Canonical SMILES: Cc1cc2CC(Oc2c(c1)c1cc(ccc1F)C(=O)C)CNC(=O)c1sccc1Cl
• InChI: InChI=1S/C23H19ClFNO3S/c1-12-7-15-9-16(11-26-23(28)22-19(24)5-6-30-22)29-21(15)18(8-12)17-10-14(13(2)27)3-4-20(17)25/h3-8,10,16H,9,11H2,1-2H3,(H,26,28)
• InChIKey: OTMTXPXLKFTCNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-chlorothiophene-2-carboxamide
• IUPAC传统名: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-chlorothiophene-2-carboxamide
• 别名: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-chloro-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 12.951842
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.1691895
• LogD (pH = 7.4): 5.1691885
• Log P: 5.1691895
• 摩尔折射率: 116.0564 cm^3
• 极化性: 44.917614 Å^3
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.84
• LOG S: -7.74
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 5