N-{[7-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclopent-1-ene-1-carboxamide

• ChemBase编号: 696976
• 分子式: C19H19N3O2
• 平均质量: 321.37306
• 单一同位素质量: 321.14772686
• SMILES: c12OC(Cc2cccc1c1cncnc1)CNC(=O)C1=CCCC1
• Canonical SMILES: O=C(C1=CCCC1)NCC1Cc2c(O1)c(ccc2)c1cncnc1
• InChI: InChI=1S/C19H19N3O2/c23-19(13-4-1-2-5-13)22-11-16-8-14-6-3-7-17(18(14)24-16)15-9-20-12-21-10-15/h3-4,6-7,9-10,12,16H,1-2,5,8,11H2,(H,22,23)
• InChIKey: HJFGKOVUHZXNJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.252444
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1801112
• LogD (pH = 7.4): 2.180129
• Log P: 2.1801293
• 摩尔折射率: 92.1722 cm^3
• 极化性: 36.256218 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: 2.07
• LOG S: -4.88
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4