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

• ChemBase编号: 670866
• 分子式: C20H22ClN3O2
• 平均质量: 371.86058
• 单一同位素质量: 371.14005464
• SMILES: c1(c2c(cc(c1)Cl)CC(O2)CNC(=O)CC1CCCC1)c1ncccn1
• Canonical SMILES: O=C(CC1CCCC1)NCC1Cc2c(O1)c(cc(c2)Cl)c1ncccn1
• InChI: InChI=1S/C20H22ClN3O2/c21-15-9-14-10-16(12-24-18(25)8-13-4-1-2-5-13)26-19(14)17(11-15)20-22-6-3-7-23-20/h3,6-7,9,11,13,16H,1-2,4-5,8,10,12H2,(H,24,25)
• InChIKey: XPDYIEWKVCRVMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.707339
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6842935
• LogD (pH = 7.4): 3.6843054
• Log P: 3.6843057
• 摩尔折射率: 110.9511 cm^3
• 极化性: 39.522953 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: 3.81
• LOG S: -5.68
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5