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

• ChemBase编号: 527215
• 分子式: C20H19ClN4O2S2
• 平均质量: 446.97346
• 单一同位素质量: 446.06379555
• SMILES: c12c(cc(c3nc(ncc3)SC)cc2Cl)CC(O1)CNC(=O)Cc1nc(sc1)C
• Canonical SMILES: CSc1nccc(n1)c1cc2CC(Oc2c(c1)Cl)CNC(=O)Cc1csc(n1)C
• InChI: InChI=1S/C20H19ClN4O2S2/c1-11-24-14(10-29-11)8-18(26)23-9-15-6-13-5-12(7-16(21)19(13)27-15)17-3-4-22-20(25-17)28-2/h3-5,7,10,15H,6,8-9H2,1-2H3,(H,23,26)
• InChIKey: PKWXYKSEFPRWKH-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-(2-methyl-1,3-thiazol-4-yl)acetamide
• IUPAC传统名: N-({7-chloro-5-[2-(methylsulfanyl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• 别名: N-({7-chloro-5-[2-(methylthio)-4-pyrimidinyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-2-(2-methyl-1,3-thiazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.068911
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.958023
• LogD (pH = 7.4): 3.9597318
• Log P: 3.9597538
• 摩尔折射率: 115.8318 cm^3
• 极化性: 45.798542 Å^3
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.48
• LOG S: -7.08
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 5