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

• ChemBase编号: 446839
• 分子式: C20H19N5O3S
• 平均质量: 409.46156
• 单一同位素质量: 409.12086049
• SMILES: n1nc(ccc1c1cc2c(OC(C2)CNC(=O)CSc2ncccn2)cc1)OC
• Canonical SMILES: COc1ccc(nn1)c1ccc2c(c1)CC(O2)CNC(=O)CSc1ncccn1
• InChI: InChI=1S/C20H19N5O3S/c1-27-19-6-4-16(24-25-19)13-3-5-17-14(9-13)10-15(28-17)11-23-18(26)12-29-20-21-7-2-8-22-20/h2-9,15H,10-12H2,1H3,(H,23,26)
• InChIKey: HWMJXFQXYWXXED-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-(pyrimidin-2-ylsulfanyl)acetamide
• IUPAC传统名: N-{[5-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(pyrimidin-2-ylsulfanyl)acetamide
• 别名: N-{[5-(6-methoxy-3-pyridazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(2-pyrimidinylthio)acetamide

理论计算性质

JChem

• Acid pKa: 14.455164
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.9561695
• LogD (pH = 7.4): 1.9562452
• Log P: 1.9562463
• 摩尔折射率: 111.1576 cm^3
• 极化性: 43.2629 Å^3
• 极化表面积: 99.12 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: 7
• 质子供体: 1
• Log P: 1.74
• LOG S: -4.99
• 极化表面积: 99.12 Å^2
• 可自由旋转的化学键: 6