3-benzyl-1-methyl-3-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]-2,3-dihydro-1H-indol-2-one

• ChemBase编号: 448839
• 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)(CC(=O)N1CC(=O)N(CC1)C)Cc1ccccc1
• Canonical SMILES: CN1CCN(CC1=O)C(=O)CC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C
• InChI: InChI=1S/C23H25N3O3/c1-24-12-13-26(16-21(24)28)20(27)15-23(14-17-8-4-3-5-9-17)18-10-6-7-11-19(18)25(2)22(23)29/h3-11H,12-16H2,1-2H3
• InChIKey: DVUUFETYKFNJAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-1-methyl-3-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]-2,3-dihydro-1H-indol-2-one
• IUPAC传统名: 3-benzyl-1-methyl-3-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]indol-2-one
• 别名: 3-benzyl-1-methyl-3-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]-1,3-dihydro-2H-indol-2-one

理论计算性质

JChem

• Acid pKa: 19.498184
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3250937
• LogD (pH = 7.4): 1.3250937
• Log P: 1.3250937
• 摩尔折射率: 110.0855 cm^3
• 极化性: 42.332146 Å^3
• 极化表面积: 60.93 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: 1.99
• LOG S: -3.75
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4