N-{[7-(pyrimidin-2-yl)-1H,2H-naphtho[2,1-b]furan-2-yl]methyl}pent-4-enamide

• ChemBase编号: 347543
• 分子式: C22H21N3O2
• 平均质量: 359.42104
• 单一同位素质量: 359.16337693
• SMILES: c12c(OC(C2)CNC(=O)CCC=C)ccc2c1ccc(c1ncccn1)c2
• Canonical SMILES: C=CCCC(=O)NCC1Oc2c(C1)c1ccc(cc1cc2)c1ncccn1
• InChI: InChI=1S/C22H21N3O2/c1-2-3-5-21(26)25-14-17-13-19-18-8-6-16(22-23-10-4-11-24-22)12-15(18)7-9-20(19)27-17/h2,4,6-12,17H,1,3,5,13-14H2,(H,25,26)
• InChIKey: DNSXRBJHAIRFPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(pyrimidin-2-yl)-1H,2H-naphtho[2,1-b]furan-2-yl]methyl}pent-4-enamide
• IUPAC传统名: N-{[7-(pyrimidin-2-yl)-1H,2H-naphtho[2,1-b]furan-2-yl]methyl}pent-4-enamide
• 别名: N-{[7-(2-pyrimidinyl)-1,2-dihydronaphtho[2,1-b]furan-2-yl]methyl}-4-pentenamide

理论计算性质

JChem

• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.619113
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6050923
• LogD (pH = 7.4): 3.6051657
• Log P: 3.6051667
• 摩尔折射率: 115.2932 cm^3
• 极化性: 42.004135 Å^3

Provided by Chembridge

• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 3.09
• LOG S: -5.32