N-{[7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}but-3-enamide

• ChemBase编号: 762008
• 分子式: C17H17N3O2
• 平均质量: 295.33578
• 单一同位素质量: 295.1320768
• SMILES: c12c(c3ncccn3)cccc2CC(O1)CNC(=O)CC=C
• Canonical SMILES: C=CCC(=O)NCC1Cc2c(O1)c(ccc2)c1ncccn1
• InChI: InChI=1S/C17H17N3O2/c1-2-5-15(21)20-11-13-10-12-6-3-7-14(16(12)22-13)17-18-8-4-9-19-17/h2-4,6-9,13H,1,5,10-11H2,(H,20,21)
• InChIKey: GUMJUTAWVVJJOV-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}but-3-enamide
• IUPAC传统名: N-{[7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}but-3-enamide
• 别名: N-{[7-(2-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-butenamide

理论计算性质

JChem

• Acid pKa: 15.240978
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1840434
• LogD (pH = 7.4): 2.1840572
• Log P: 2.1840575
• 摩尔折射率: 94.242 cm^3
• 极化性: 32.620193 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: 1.72
• LOG S: -3.44
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5