N-{[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,4-dimethyl-1,3-thiazole-5-carboxamide

• ChemBase编号: 760295
• 分子式: C21H21FN4O2S
• 平均质量: 412.4804432
• 单一同位素质量: 412.13692515
• SMILES: c1(c(nc(s1)C)C)C(=O)NCC1Oc2c(c3nc(cnc3C)C)ccc(c2C1)F
• Canonical SMILES: Cc1nc(c(s1)C(=O)NCC1Cc2c(O1)c(ccc2F)c1nc(C)cnc1C)C
• InChI: InChI=1S/C21H21FN4O2S/c1-10-8-23-11(2)18(25-10)15-5-6-17(22)16-7-14(28-19(15)16)9-24-21(27)20-12(3)26-13(4)29-20/h5-6,8,14H,7,9H2,1-4H3,(H,24,27)
• InChIKey: XDBACASWDDYIPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,4-dimethyl-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-{[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,4-dimethyl-1,3-thiazole-5-carboxamide
• 别名: N-{[7-(3,6-dimethyl-2-pyrazinyl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,4-dimethyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.916077
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8399957
• LogD (pH = 7.4): 1.840106
• Log P: 1.8401076
• 摩尔折射率: 107.4396 cm^3
• 极化性: 41.914494 Å^3
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.34
• LOG S: -6.57
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 4