2-(dimethyl-1,2-oxazol-4-yl)-N-{[7-(pyridin-3-yl)-1H,2H-naphtho[2,1-b]furan-2-yl]methyl}acetamide

• ChemBase编号: 461689
• 分子式: C25H23N3O3
• 平均质量: 413.46842
• 单一同位素质量: 413.17394161
• SMILES: c1(c(onc1C)C)CC(=O)NCC1Oc2c(c3c(cc(cc3)c3cnccc3)cc2)C1
• Canonical SMILES: O=C(Cc1c(C)noc1C)NCC1Oc2c(C1)c1ccc(cc1cc2)c1cccnc1
• InChI: InChI=1S/C25H23N3O3/c1-15-22(16(2)31-28-15)12-25(29)27-14-20-11-23-21-7-5-17(19-4-3-9-26-13-19)10-18(21)6-8-24(23)30-20/h3-10,13,20H,11-12,14H2,1-2H3,(H,27,29)
• InChIKey: NOBUJNBJNRAKSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-N-{[7-(pyridin-3-yl)-1H,2H-naphtho[2,1-b]furan-2-yl]methyl}acetamide
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-N-{[7-(pyridin-3-yl)-1H,2H-naphtho[2,1-b]furan-2-yl]methyl}acetamide
• 别名: 2-(3,5-dimethyl-4-isoxazolyl)-N-{[7-(3-pyridinyl)-1,2-dihydronaphtho[2,1-b]furan-2-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.062148
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8265088
• LogD (pH = 7.4): 2.8851247
• Log P: 2.8859394
• 摩尔折射率: 118.2292 cm^3
• 极化性: 47.36175 Å^3
• 极化表面积: 77.25 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: 5
• 质子供体: 1
• Log P: 2.88
• LOG S: -6.16
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 5