2-{1-[(4-fluorophenyl)methyl]-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl}-N-(1,2-oxazol-3-ylmethyl)acetamide

• ChemBase编号: 590138
• 分子式: C22H22FN3O3
• 平均质量: 395.4267832
• 单一同位素质量: 395.1645198
• SMILES: n1(c2c(c(c1C)CC(=O)NCc1nocc1)C(=O)CCC2)Cc1ccc(F)cc1
• Canonical SMILES: O=C(Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccc(cc1)F)NCc1nocc1
• InChI: InChI=1S/C22H22FN3O3/c1-14-18(11-21(28)24-12-17-9-10-29-25-17)22-19(3-2-4-20(22)27)26(14)13-15-5-7-16(23)8-6-15/h5-10H,2-4,11-13H2,1H3,(H,24,28)
• InChIKey: ATXPDOAUOZJMLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-fluorophenyl)methyl]-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl}-N-(1,2-oxazol-3-ylmethyl)acetamide
• IUPAC传统名: 2-{1-[(4-fluorophenyl)methyl]-2-methyl-4-oxo-6,7-dihydro-5H-indol-3-yl}-N-(1,2-oxazol-3-ylmethyl)acetamide
• 别名: 2-[1-(4-fluorobenzyl)-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl]-N-(3-isoxazolylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.224221
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.640487
• LogD (pH = 7.4): 2.6404865
• Log P: 2.640487
• 摩尔折射率: 107.5513 cm^3
• 极化性: 39.857147 Å^3
• 极化表面积: 77.13 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: 5
• 质子供体: 1
• Log P: 2.29
• LOG S: -5.1
• 极化表面积: 77.13 Å^2
• 可自由旋转的化学键: 6