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

• ChemBase编号: 333321
• 分子式: C19H17FN4O2S2
• 平均质量: 416.4922832
• 单一同位素质量: 416.07769602
• SMILES: c12c(c3cncnc3)cc(cc1CC(O2)CNC(=O)CSc1nc(cs1)C)F
• Canonical SMILES: O=C(CSc1scc(n1)C)NCC1Cc2c(O1)c(cc(c2)F)c1cncnc1
• InChI: InChI=1S/C19H17FN4O2S2/c1-11-8-27-19(24-11)28-9-17(25)23-7-15-3-12-2-14(20)4-16(18(12)26-15)13-5-21-10-22-6-13/h2,4-6,8,10,15H,3,7,9H2,1H3,(H,23,25)
• InChIKey: CHZDKAJUGPYGOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.066605
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2693248
• LogD (pH = 7.4): 2.26938
• Log P: 2.2693808
• 摩尔折射率: 106.5901 cm^3
• 极化性: 41.753906 Å^3
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.71
• LOG S: -5.6
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 6