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

• ChemBase编号: 524247
• 分子式: C23H27FN2O3
• 平均质量: 398.4704832
• 单一同位素质量: 398.20057095
• SMILES: n1(c2c(c(c1C)CC(=O)N1CCCOCC1)C(=O)CCC2)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Cn1c(C)c(c2c1CCCC2=O)CC(=O)N1CCOCCC1
• InChI: InChI=1S/C23H27FN2O3/c1-16-19(14-22(28)25-10-3-12-29-13-11-25)23-20(4-2-5-21(23)27)26(16)15-17-6-8-18(24)9-7-17/h6-9H,2-5,10-15H2,1H3
• InChIKey: COPIAQJOOHHBPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.277748
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.535132
• LogD (pH = 7.4): 2.535132
• Log P: 2.535132
• 摩尔折射率: 110.8555 cm^3
• 极化性: 41.58331 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: 3
• 质子供体: 0
• Log P: 2.94
• LOG S: -4.62
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 4