1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(1,2-oxazolidin-2-yl)-2-oxoethyl]-4,5,6,7-tetrahydro-1H-indol-4-one

• ChemBase编号: 793391
• 分子式: C21H23FN2O3
• 平均质量: 370.4173232
• 单一同位素质量: 370.16927083
• SMILES: n1(c2c(c(c1C)CC(=O)N1OCCC1)C(=O)CCC2)Cc1c(F)cccc1
• Canonical SMILES: O=C(N1CCCO1)Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccccc1F
• InChI: InChI=1S/C21H23FN2O3/c1-14-16(12-20(26)24-10-5-11-27-24)21-18(8-4-9-19(21)25)23(14)13-15-6-2-3-7-17(15)22/h2-3,6-7H,4-5,8-13H2,1H3
• InChIKey: JFWXYILSKVRUSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(1,2-oxazolidin-2-yl)-2-oxoethyl]-4,5,6,7-tetrahydro-1H-indol-4-one
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(1,2-oxazolidin-2-yl)-2-oxoethyl]-6,7-dihydro-5H-indol-4-one
• 别名: 1-(2-fluorobenzyl)-3-[2-(2-isoxazolidinyl)-2-oxoethyl]-2-methyl-1,5,6,7-tetrahydro-4H-indol-4-one

理论计算性质

JChem

• Acid pKa: 16.277369
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7332103
• LogD (pH = 7.4): 2.7332103
• Log P: 2.7332103
• 摩尔折射率: 101.1622 cm^3
• 极化性: 37.915394 Å^3
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.65
• LOG S: -4.45
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 4