N-{[7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclopent-1-ene-1-carboxamide

• ChemBase编号: 502417
• 分子式: C19H19N3O2
• 平均质量: 321.37306
• 单一同位素质量: 321.14772686
• SMILES: c12c(c3ncccn3)cccc2CC(O1)CNC(=O)C1=CCCC1
• Canonical SMILES: O=C(C1=CCCC1)NCC1Cc2c(O1)c(ccc2)c1ncccn1
• InChI: InChI=1S/C19H19N3O2/c23-19(13-5-1-2-6-13)22-12-15-11-14-7-3-8-16(17(14)24-15)18-20-9-4-10-21-18/h3-5,7-10,15H,1-2,6,11-12H2,(H,22,23)
• InChIKey: VDGYTCGQTMSHQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclopent-1-ene-1-carboxamide
• IUPAC传统名: N-{[7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclopent-1-ene-1-carboxamide
• 别名: N-{[7-(2-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-cyclopentene-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.27471
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7856429
• LogD (pH = 7.4): 2.785658
• Log P: 2.785658
• 摩尔折射率: 102.4471 cm^3
• 极化性: 35.575176 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.28
• LOG S: -4.87
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4