N-{[7-fluoro-5-(3-fluoro-4-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(2-methyl-1,3-thiazol-4-yl)acetamide

• ChemBase编号: 324916
• 分子式: C22H20F2N2O2S
• 平均质量: 414.4682064
• 单一同位素质量: 414.12135533
• SMILES: c12c(cc(c3cc(c(cc3)C)F)cc2F)CC(O1)CNC(=O)Cc1nc(sc1)C
• Canonical SMILES: O=C(Cc1csc(n1)C)NCC1Oc2c(C1)cc(cc2F)c1ccc(c(c1)F)C
• InChI: InChI=1S/C22H20F2N2O2S/c1-12-3-4-14(7-19(12)23)15-5-16-6-18(28-22(16)20(24)8-15)10-25-21(27)9-17-11-29-13(2)26-17/h3-5,7-8,11,18H,6,9-10H2,1-2H3,(H,25,27)
• InChIKey: ZYMFGGYOOVKIFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-fluoro-5-(3-fluoro-4-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• IUPAC传统名: N-{[7-fluoro-5-(3-fluoro-4-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• 别名: N-{[7-fluoro-5-(3-fluoro-4-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(2-methyl-1,3-thiazol-4-yl)acetamide

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 4.3838334
• LogD (pH = 7.4): 4.385174
• Log P: 4.385191
• 摩尔折射率: 107.5038 cm^3
• 极化性: 41.86369 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.17907
• 质子受体: 3

Provided by Chembridge

• 质子供体: 1
• Log P: 4.56
• LOG S: -7.11
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3