methyl 3-(7-chloro-2-{[2-(pyrimidin-2-ylsulfanyl)acetamido]methyl}-2,3-dihydro-1-benzofuran-5-yl)benzoate

• ChemBase编号: 506647
• 分子式: C23H20ClN3O4S
• 平均质量: 469.9406
• 单一同位素质量: 469.08630482
• SMILES: c12c(cc(cc2Cl)c2cc(C(=O)OC)ccc2)CC(O1)CNC(=O)CSc1ncccn1
• Canonical SMILES: COC(=O)c1cccc(c1)c1cc2CC(Oc2c(c1)Cl)CNC(=O)CSc1ncccn1
• InChI: InChI=1S/C23H20ClN3O4S/c1-30-22(29)15-5-2-4-14(8-15)16-9-17-10-18(31-21(17)19(24)11-16)12-27-20(28)13-32-23-25-6-3-7-26-23/h2-9,11,18H,10,12-13H2,1H3,(H,27,28)
• InChIKey: LFDBNVQJMUADAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(7-chloro-2-{[2-(pyrimidin-2-ylsulfanyl)acetamido]methyl}-2,3-dihydro-1-benzofuran-5-yl)benzoate
• IUPAC传统名: methyl 3-(7-chloro-2-{[2-(pyrimidin-2-ylsulfanyl)acetamido]methyl}-2,3-dihydro-1-benzofuran-5-yl)benzoate
• 别名: methyl 3-[7-chloro-2-({[(2-pyrimidinylthio)acetyl]amino}methyl)-2,3-dihydro-1-benzofuran-5-yl]benzoate

理论计算性质

JChem

• Acid pKa: 14.090956
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.9385092
• LogD (pH = 7.4): 3.938573
• Log P: 3.9385736
• 摩尔折射率: 123.8766 cm^3
• 极化性: 48.830025 Å^3
• 极化表面积: 90.41 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: 6
• 质子供体: 1
• Log P: 4.43
• LOG S: -6.99
• 极化表面积: 90.41 Å^2
• 可自由旋转的化学键: 7