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

• ChemBase编号: 345321
• 分子式: C20H23ClN4O2
• 平均质量: 386.87522
• 单一同位素质量: 386.15095368
• SMILES: c12c(cc(cc2Cl)c2cncnc2)CC(O1)CNC(=O)CN1CCCCC1
• Canonical SMILES: O=C(CN1CCCCC1)NCC1Cc2c(O1)c(Cl)cc(c2)c1cncnc1
• InChI: InChI=1S/C20H23ClN4O2/c21-18-8-14(16-9-22-13-23-10-16)6-15-7-17(27-20(15)18)11-24-19(26)12-25-4-2-1-3-5-25/h6,8-10,13,17H,1-5,7,11-12H2,(H,24,26)
• InChIKey: BJXPWMMKVFAGNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-chloro-5-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(piperidin-1-yl)acetamide
• IUPAC传统名: N-{[7-chloro-5-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(piperidin-1-yl)acetamide
• 别名: N-{[7-chloro-5-(5-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(1-piperidinyl)acetamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 3.24
• LOG S: -3.68
• 极化表面积: 67.35 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.392483
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.021707568
• LogD (pH = 7.4): 1.630729
• Log P: 2.0067172
• 摩尔折射率: 105.0709 cm^3
• 极化性: 41.738384 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5