N-{[7-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]acetamide

• ChemBase编号: 725437
• 分子式: C25H25N5O2S
• 平均质量: 459.5633
• 单一同位素质量: 459.17289607
• SMILES: c1(nc2c([nH]1)ccc(c2)C)SCC(=O)NCC1Oc2c(c3nc(cnc3C)C)cccc2C1
• Canonical SMILES: O=C(CSc1[nH]c2c(n1)cc(cc2)C)NCC1Cc2c(O1)c(ccc2)c1nc(C)cnc1C
• InChI: InChI=1S/C25H25N5O2S/c1-14-7-8-20-21(9-14)30-25(29-20)33-13-22(31)27-12-18-10-17-5-4-6-19(24(17)32-18)23-16(3)26-11-15(2)28-23/h4-9,11,18H,10,12-13H2,1-3H3,(H,27,31)(H,29,30)
• InChIKey: LQLLMRPNOOIPGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]acetamide
• IUPAC传统名: N-{[7-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]acetamide
• 别名: N-{[7-(3,6-dimethyl-2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-[(5-methyl-1H-benzimidazol-2-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 10.663294
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.2215672
• LogD (pH = 7.4): 3.2720547
• Log P: 3.2729518
• 摩尔折射率: 128.3584 cm^3
• 极化性: 52.14043 Å^3
• 极化表面积: 92.79 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: 2
• Log P: 4.48
• LOG S: -6.99
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 6