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

• ChemBase编号: 323590
• 分子式: C23H24N2O3S
• 平均质量: 408.51326
• 单一同位素质量: 408.15076364
• SMILES: s1c(ccc1C(=O)C)c1cc2c(c3c(OC(C3)CNC(=O)CN(C)C)cc2)cc1
• Canonical SMILES: CN(CC(=O)NCC1Oc2c(C1)c1ccc(cc1cc2)c1ccc(s1)C(=O)C)C
• InChI: InChI=1S/C23H24N2O3S/c1-14(26)21-8-9-22(29-21)16-4-6-18-15(10-16)5-7-20-19(18)11-17(28-20)12-24-23(27)13-25(2)3/h4-10,17H,11-13H2,1-3H3,(H,24,27)
• InChIKey: WKSGMSTYHXWBLH-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-(dimethylamino)acetamide
• IUPAC传统名: N-{[7-(5-acetylthiophen-2-yl)-1H,2H-naphtho[2,1-b]furan-2-yl]methyl}-2-(dimethylamino)acetamide
• 别名: N~1~-{[7-(5-acetyl-2-thienyl)-1,2-dihydronaphtho[2,1-b]furan-2-yl]methyl}-N~2~,N~2~-dimethylglycinamide

理论计算性质

JChem

• Acid pKa: 14.865289
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9395326
• LogD (pH = 7.4): 2.5775473
• Log P: 2.9325285
• 摩尔折射率: 114.9868 cm^3
• 极化性: 46.77711 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.08
• LOG S: -4.64
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5