4-[(diethylamino)methyl]-5-ethyl-N-(4-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)furan-2-carboxamide

• ChemBase编号: 447409
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: C1(C(=O)Nc2c1c(ccc2)C)NC(=O)c1oc(c(c1)CN(CC)CC)CC
• Canonical SMILES: CCN(Cc1cc(oc1CC)C(=O)NC1C(=O)Nc2c1c(C)ccc2)CC
• InChI: InChI=1S/C21H27N3O3/c1-5-16-14(12-24(6-2)7-3)11-17(27-16)20(25)23-19-18-13(4)9-8-10-15(18)22-21(19)26/h8-11,19H,5-7,12H2,1-4H3,(H,22,26)(H,23,25)
• InChIKey: JQRNQHGMCLNATG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(diethylamino)methyl]-5-ethyl-N-(4-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)furan-2-carboxamide
• IUPAC传统名: 4-[(diethylamino)methyl]-5-ethyl-N-(4-methyl-2-oxo-1,3-dihydroindol-3-yl)furan-2-carboxamide
• 别名: 4-[(diethylamino)methyl]-5-ethyl-N-(4-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-2-furamide

理论计算性质

JChem

• Acid pKa: 11.655101
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.23703046
• LogD (pH = 7.4): 2.011131
• Log P: 2.8737955
• 摩尔折射率: 107.8406 cm^3
• 极化性: 39.87817 Å^3
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.13
• LOG S: -4.57
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 7