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

• ChemBase编号: 557944
• 分子式: C22H19FN2O3S
• 平均质量: 410.4612632
• 单一同位素质量: 410.1100417
• SMILES: c1(c2c(cc(c1)C)CC(O2)CNC(=O)c1scnc1)c1cc(C(=O)C)ccc1F
• Canonical SMILES: Cc1cc2CC(Oc2c(c1)c1cc(ccc1F)C(=O)C)CNC(=O)c1cncs1
• InChI: InChI=1S/C22H19FN2O3S/c1-12-5-15-7-16(9-25-22(27)20-10-24-11-29-20)28-21(15)18(6-12)17-8-14(13(2)26)3-4-19(17)23/h3-6,8,10-11,16H,7,9H2,1-2H3,(H,25,27)
• InChIKey: URHRXPKSYHNOTD-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}-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-1,3-thiazole-5-carboxamide
• 别名: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.594303
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.443491
• LogD (pH = 7.4): 3.4434931
• Log P: 3.4434958
• 摩尔折射率: 109.3542 cm^3
• 极化性: 42.13907 Å^3
• 极化表面积: 68.29 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: 4.11
• LOG S: -6.42
• 极化表面积: 68.29 Å^2
• 可自由旋转的化学键: 5