N-{[7-(5-acetylthiophen-2-yl)-1H,2H-naphtho[2,1-b]furan-2-yl]methyl}-2,2-dimethylpropanamide

• ChemBase编号: 520892
• 分子式: C24H25NO3S
• 平均质量: 407.5252
• 单一同位素质量: 407.15551467
• SMILES: s1c(ccc1C(=O)C)c1cc2c(c3c(OC(C3)CNC(=O)C(C)(C)C)cc2)cc1
• Canonical SMILES: O=C(C(C)(C)C)NCC1Oc2c(C1)c1ccc(cc1cc2)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C24H25NO3S/c1-14(26)21-9-10-22(29-21)16-5-7-18-15(11-16)6-8-20-19(18)12-17(28-20)13-25-23(27)24(2,3)4/h5-11,17H,12-13H2,1-4H3,(H,25,27)
• InChIKey: HKJGFPDKWKCCJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(5-acetylthiophen-2-yl)-1H,2H-naphtho[2,1-b]furan-2-yl]methyl}-2,2-dimethylpropanamide
• IUPAC传统名: N-{[7-(5-acetylthiophen-2-yl)-1H,2H-naphtho[2,1-b]furan-2-yl]methyl}-2,2-dimethylpropanamide
• 别名: N-{[7-(5-acetyl-2-thienyl)-1,2-dihydronaphtho[2,1-b]furan-2-yl]methyl}-2,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 14.912616
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.840566
• LogD (pH = 7.4): 4.8405666
• Log P: 4.8405666
• 摩尔折射率: 115.2602 cm^3
• 极化性: 47.099693 Å^3
• 极化表面积: 55.4 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: 3
• 质子供体: 1
• Log P: 4.9
• LOG S: -6.59
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 5