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

• ChemBase编号: 676200
• 分子式: C22H21N3O3S
• 平均质量: 407.48544
• 单一同位素质量: 407.13036255
• SMILES: n1nc(ccc1c1cc2c(OC(C2)CNC(=O)CSc2ccccc2)cc1)OC
• Canonical SMILES: COc1ccc(nn1)c1ccc2c(c1)CC(O2)CNC(=O)CSc1ccccc1
• InChI: InChI=1S/C22H21N3O3S/c1-27-22-10-8-19(24-25-22)15-7-9-20-16(11-15)12-17(28-20)13-23-21(26)14-29-18-5-3-2-4-6-18/h2-11,17H,12-14H2,1H3,(H,23,26)
• InChIKey: IXCKTYBUPAETSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(phenylsulfanyl)acetamide
• IUPAC传统名: N-{[5-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(phenylsulfanyl)acetamide
• 别名: N-{[5-(6-methoxy-3-pyridazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(phenylthio)acetamide

理论计算性质

JChem

• Acid pKa: 14.915264
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2009583
• LogD (pH = 7.4): 3.2009704
• Log P: 3.2009706
• 摩尔折射率: 114.5473 cm^3
• 极化性: 45.01681 Å^3
• 极化表面积: 73.34 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: 5
• 质子供体: 1
• Log P: 3.55
• LOG S: -5.49
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 6