3-benzyl-1-methyl-3-[3-oxo-3-(3-oxopiperazin-1-yl)propyl]-2,3-dihydro-1H-indol-2-one

• ChemBase编号: 506244
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CCC(=O)N1CC(=O)NCC1)Cc1ccccc1
• Canonical SMILES: O=C1NCCN(C1)C(=O)CCC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C
• InChI: InChI=1S/C23H25N3O3/c1-25-19-10-6-5-9-18(19)23(22(25)29,15-17-7-3-2-4-8-17)12-11-21(28)26-14-13-24-20(27)16-26/h2-10H,11-16H2,1H3,(H,24,27)
• InChIKey: SXWQXGZRVSQNID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-1-methyl-3-[3-oxo-3-(3-oxopiperazin-1-yl)propyl]-2,3-dihydro-1H-indol-2-one
• IUPAC传统名: 3-benzyl-1-methyl-3-[3-oxo-3-(3-oxopiperazin-1-yl)propyl]indol-2-one
• 别名: 3-benzyl-1-methyl-3-[3-oxo-3-(3-oxopiperazin-1-yl)propyl]-1,3-dihydro-2H-indol-2-one

理论计算性质

JChem

• Acid pKa: 13.706334
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5459863
• LogD (pH = 7.4): 1.5459862
• Log P: 1.5459864
• 摩尔折射率: 109.7898 cm^3
• 极化性: 42.33221 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.19
• LOG S: -3.07
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5