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

• ChemBase编号: 396680
• 分子式: C24H23N5O3S
• 平均质量: 461.53612
• 单一同位素质量: 461.15216062
• SMILES: c1(nc2c([nH]1)ccc(c2)C)SCC(=O)NCC1Oc2c(c3nnc(cc3)OC)cccc2C1
• Canonical SMILES: COc1ccc(nn1)c1cccc2c1OC(C2)CNC(=O)CSc1nc2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C24H23N5O3S/c1-14-6-7-19-20(10-14)27-24(26-19)33-13-21(30)25-12-16-11-15-4-3-5-17(23(15)32-16)18-8-9-22(31-2)29-28-18/h3-10,16H,11-13H2,1-2H3,(H,25,30)(H,26,27)
• InChIKey: UZAAWNMIPFPTNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(6-methoxypyridazin-3-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-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]acetamide
• 别名: N-{[7-(6-methoxy-3-pyridazinyl)-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: 10.663283
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.633531
• LogD (pH = 7.4): 3.684003
• Log P: 3.6849
• 摩尔折射率: 127.9723 cm^3
• 极化性: 51.125755 Å^3
• 极化表面积: 102.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.06
• LOG S: -6.56
• 极化表面积: 102.02 Å^2
• 可自由旋转的化学键: 6