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

• ChemBase编号: 364447
• 分子式: C27H25N3O2
• 平均质量: 423.5063
• 单一同位素质量: 423.19467706
• SMILES: c12c(OC(C2)CNC(=O)CCCc2ccccc2)ccc2c1ccc(c1ncccn1)c2
• Canonical SMILES: O=C(NCC1Oc2c(C1)c1ccc(cc1cc2)c1ncccn1)CCCc1ccccc1
• InChI: InChI=1S/C27H25N3O2/c31-26(9-4-8-19-6-2-1-3-7-19)30-18-22-17-24-23-12-10-21(27-28-14-5-15-29-27)16-20(23)11-13-25(24)32-22/h1-3,5-7,10-16,22H,4,8-9,17-18H2,(H,30,31)
• InChIKey: AQLHZDZBDVMCMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.667522
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.0203247
• LogD (pH = 7.4): 5.020398
• Log P: 5.020399
• 摩尔折射率: 135.3441 cm^3
• 极化性: 50.024723 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.47
• LOG S: -6.95
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 7