2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propylacetamide

• ChemBase编号: 746105
• 分子式: C19H23FN4O
• 平均质量: 342.4105232
• 单一同位素质量: 342.1855896
• SMILES: c1(c([nH]c2c1cccc2F)C)CC(=O)N(Cc1n(ccn1)C)CCC
• Canonical SMILES: CCCN(C(=O)Cc1c(C)[nH]c2c1cccc2F)Cc1nccn1C
• InChI: InChI=1S/C19H23FN4O/c1-4-9-24(12-17-21-8-10-23(17)3)18(25)11-15-13(2)22-19-14(15)6-5-7-16(19)20/h5-8,10,22H,4,9,11-12H2,1-3H3
• InChIKey: UJEQIEKOHQRYNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propylacetamide
• IUPAC传统名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[(1-methylimidazol-2-yl)methyl]-N-propylacetamide
• 别名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propylacetamide

理论计算性质

JChem

• Acid pKa: 14.584071
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9258844
• LogD (pH = 7.4): 2.4569342
• Log P: 2.4746048
• 摩尔折射率: 96.4975 cm^3
• 极化性: 37.36906 Å^3
• 极化表面积: 53.92 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: 2
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.67
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 6