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

• ChemBase编号: 426017
• 分子式: C19H20ClN3O2S
• 平均质量: 389.899
• 单一同位素质量: 389.09647558
• SMILES: c12c(cc(c3nc(ncc3)SC)cc2Cl)CC(O1)CNC(=O)CCC=C
• Canonical SMILES: C=CCCC(=O)NCC1Cc2c(O1)c(Cl)cc(c2)c1ccnc(n1)SC
• InChI: InChI=1S/C19H20ClN3O2S/c1-3-4-5-17(24)22-11-14-9-13-8-12(10-15(20)18(13)25-14)16-6-7-21-19(23-16)26-2/h3,6-8,10,14H,1,4-5,9,11H2,2H3,(H,22,24)
• InChIKey: AOSBPRJVFYFRFR-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)pent-4-enamide
• IUPAC传统名: N-({7-chloro-5-[2-(methylsulfanyl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)pent-4-enamide
• 别名: N-({7-chloro-5-[2-(methylthio)-4-pyrimidinyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-4-pentenamide

理论计算性质

JChem

• Acid pKa: 14.435028
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.2430186
• LogD (pH = 7.4): 4.2433867
• Log P: 4.2433915
• 摩尔折射率: 105.7058 cm^3
• 极化性: 41.93181 Å^3
• 极化表面积: 64.11 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: 4
• 质子供体: 1
• Log P: 4.02
• LOG S: -6.28
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 6