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

• ChemBase编号: 413986
• 分子式: C20H22ClN3O2
• 平均质量: 371.86058
• 单一同位素质量: 371.14005464
• SMILES: c12c(cc(cc2Cl)c2cncnc2)CC(O1)CNC(=O)CC1CCCC1
• Canonical SMILES: O=C(CC1CCCC1)NCC1Cc2c(O1)c(Cl)cc(c2)c1cncnc1
• InChI: InChI=1S/C20H22ClN3O2/c21-18-8-14(16-9-22-12-23-10-16)6-15-7-17(26-20(15)18)11-24-19(25)5-13-3-1-2-4-13/h6,8-10,12-13,17H,1-5,7,11H2,(H,24,25)
• InChIKey: SROHYXOGUXSYRR-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-cyclopentylacetamide
• IUPAC传统名: N-{[7-chloro-5-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-cyclopentylacetamide
• 别名: N-{[7-chloro-5-(5-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-cyclopentylacetamide

理论计算性质

JChem

• Acid pKa: 14.607852
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.122363
• LogD (pH = 7.4): 3.1223874
• Log P: 3.1223876
• 摩尔折射率: 100.6762 cm^3
• 极化性: 40.210777 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.6
• LOG S: -5.43
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5