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

• ChemBase编号: 360856
• 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)CC1CC1
• Canonical SMILES: CSc1nccc(n1)c1cc2CC(Oc2c(c1)Cl)CNC(=O)CC1CC1
• InChI: InChI=1S/C19H20ClN3O2S/c1-26-19-21-5-4-16(23-19)12-7-13-8-14(25-18(13)15(20)9-12)10-22-17(24)6-11-2-3-11/h4-5,7,9,11,14H,2-3,6,8,10H2,1H3,(H,22,24)
• InChIKey: QEMVKPGYEOQXCE-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-cyclopropylacetamide
• IUPAC传统名: N-({7-chloro-5-[2-(methylsulfanyl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-2-cyclopropylacetamide
• 别名: N-({7-chloro-5-[2-(methylthio)-4-pyrimidinyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-2-cyclopropylacetamide

理论计算性质

JChem

• Acid pKa: 14.382595
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.925731
• LogD (pH = 7.4): 3.926099
• Log P: 3.9261038
• 摩尔折射率: 103.8071 cm^3
• 极化性: 41.4472 Å^3
• 极化表面积: 64.11 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: 4
• 质子供体: 1
• Log P: 3.89
• LOG S: -6.33
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5