N-({7-chloro-5-[2-(methylsulfanyl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide

• ChemBase编号: 794779
• 分子式: C20H19ClN4O2S3
• 平均质量: 479.03846
• 单一同位素质量: 478.03586655
• SMILES: c1(nc(cs1)C)SCC(=O)NCC1Oc2c(cc(c3nc(ncc3)SC)cc2Cl)C1
• Canonical SMILES: CSc1nccc(n1)c1cc2CC(Oc2c(c1)Cl)CNC(=O)CSc1scc(n1)C
• InChI: InChI=1S/C20H19ClN4O2S3/c1-11-9-29-20(24-11)30-10-17(26)23-8-14-6-13-5-12(7-15(21)18(13)27-14)16-3-4-22-19(25-16)28-2/h3-5,7,9,14H,6,8,10H2,1-2H3,(H,23,26)
• InChIKey: QAQSTGBZVQSMBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-chloro-5-[2-(methylsulfanyl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
• IUPAC传统名: N-({7-chloro-5-[2-(methylsulfanyl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
• 别名: N-({7-chloro-5-[2-(methylthio)-4-pyrimidinyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-2-[(4-methyl-1,3-thiazol-2-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 13.957316
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.4231644
• LogD (pH = 7.4): 4.4235716
• Log P: 4.4235773
• 摩尔折射率: 123.5114 cm^3
• 极化性: 48.879673 Å^3
• 极化表面积: 77.0 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: 4.69
• LOG S: -7.61
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 6