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

• ChemBase编号: 373913
• 分子式: C22H27ClN4O3S
• 平均质量: 462.99278
• 单一同位素质量: 462.14923942
• SMILES: c12c(cc(c3nc(ncc3)SC)cc2Cl)CC(O1)CNC(=O)[C@@H](NC(=O)C)CC(C)C
• Canonical SMILES: CSc1nccc(n1)c1cc2CC(Oc2c(c1)Cl)CNC(=O)[C@@H](NC(=O)C)CC(C)C
• InChI: InChI=1S/C22H27ClN4O3S/c1-12(2)7-19(26-13(3)28)21(29)25-11-16-9-15-8-14(10-17(23)20(15)30-16)18-5-6-24-22(27-18)31-4/h5-6,8,10,12,16,19H,7,9,11H2,1-4H3,(H,25,29)(H,26,28)/t16?,19-/m0/s1
• InChIKey: LSMWBLMCOVENCZ-CVMIBEPCSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-({7-chloro-5-[2-(methylsulfanyl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-2-acetamido-4-methylpentanamide
• IUPAC传统名: (2S)-N-({7-chloro-5-[2-(methylsulfanyl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-2-acetamido-4-methylpentanamide
• 别名: N~2~-acetyl-N~1~-({7-chloro-5-[2-(methylthio)-4-pyrimidinyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-L-leucinamide

理论计算性质

JChem

• Acid pKa: 12.080743
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.6749244
• LogD (pH = 7.4): 3.6752846
• Log P: 3.6752973
• 摩尔折射率: 122.8038 cm^3
• 极化性: 48.918316 Å^3
• 极化表面积: 93.21 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.12
• LOG S: -6.78
• 极化表面积: 93.21 Å^2
• 可自由旋转的化学键: 6