N-[3-(furan-2-yl)propyl]-2-(2-methyl-2,3-dihydro-1H-indol-1-yl)-2-oxoacetamide

• ChemBase编号: 853377
• 分子式: C18H20N2O3
• 平均质量: 312.363
• 单一同位素质量: 312.14739251
• SMILES: N1(C(=O)C(=O)NCCCc2occc2)C(Cc2c1cccc2)C
• Canonical SMILES: O=C(C(=O)N1C(C)Cc2c1cccc2)NCCCc1ccco1
• InChI: InChI=1S/C18H20N2O3/c1-13-12-14-6-2-3-9-16(14)20(13)18(22)17(21)19-10-4-7-15-8-5-11-23-15/h2-3,5-6,8-9,11,13H,4,7,10,12H2,1H3,(H,19,21)
• InChIKey: KXCKSOXYRARXCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(furan-2-yl)propyl]-2-(2-methyl-2,3-dihydro-1H-indol-1-yl)-2-oxoacetamide
• IUPAC传统名: N-[3-(furan-2-yl)propyl]-2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoacetamide
• 别名: N-[3-(2-furyl)propyl]-2-(2-methyl-2,3-dihydro-1H-indol-1-yl)-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 12.374961
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2698555
• LogD (pH = 7.4): 2.2698514
• Log P: 2.2698555
• 摩尔折射率: 86.7926 cm^3
• 极化性: 33.197487 Å^3
• 极化表面积: 62.55 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: 2.71
• LOG S: -3.79
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 5