6-methoxy-3-{2-[3-methyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl]-2-oxoethyl}-2,3-dihydro-1H-indol-2-one

• ChemBase编号: 367779
• 分子式: C23H25N3O4
• 平均质量: 407.4623
• 单一同位素质量: 407.1845063
• SMILES: N1(C(=O)CN(C(=O)CC2C(=O)Nc3c2ccc(c3)OC)CC1C)c1c(C)cccc1
• Canonical SMILES: COc1ccc2c(c1)NC(=O)C2CC(=O)N1CC(C)N(C(=O)C1)c1ccccc1C
• InChI: InChI=1S/C23H25N3O4/c1-14-6-4-5-7-20(14)26-15(2)12-25(13-22(26)28)21(27)11-18-17-9-8-16(30-3)10-19(17)24-23(18)29/h4-10,15,18H,11-13H2,1-3H3,(H,24,29)
• InChIKey: SZFAIVXBJFWPFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-3-{2-[3-methyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl]-2-oxoethyl}-2,3-dihydro-1H-indol-2-one
• IUPAC传统名: 6-methoxy-3-{2-[3-methyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl]-2-oxoethyl}-1,3-dihydroindol-2-one
• 别名: 6-methoxy-3-{2-[3-methyl-4-(2-methylphenyl)-5-oxo-1-piperazinyl]-2-oxoethyl}-1,3-dihydro-2H-indol-2-one

理论计算性质

Provided by Chembridge

• LOG S: -4.1
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 3.52

JChem

• 摩尔折射率: 113.4734 cm^3
• 极化性: 42.934544 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.603009
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7569243
• LogD (pH = 7.4): 1.7569216
• Log P: 1.7569244