3-(2-methoxyphenyl)-1-(3-methoxypropyl)-3-{2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione

• ChemBase编号: 416329
• 分子式: C28H35N3O5
• 平均质量: 493.5946
• 单一同位素质量: 493.25767124
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(CC(=O)N1CCN(c2c(C)cccc2)CC1)c1c(OC)cccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)N1CCN(CC1)c1ccccc1C)c1ccccc1OC
• InChI: InChI=1S/C28H35N3O5/c1-21-9-4-6-11-23(21)29-14-16-30(17-15-29)25(32)19-28(22-10-5-7-12-24(22)36-3)20-26(33)31(27(28)34)13-8-18-35-2/h4-7,9-12H,8,13-20H2,1-3H3
• InChIKey: KCYZJDFEKNEMPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyphenyl)-1-(3-methoxypropyl)-3-{2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione
• IUPAC传统名: 3-(2-methoxyphenyl)-1-(3-methoxypropyl)-3-{2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione
• 别名: 3-(2-methoxyphenyl)-1-(3-methoxypropyl)-3-{2-[4-(2-methylphenyl)-1-piperazinyl]-2-oxoethyl}-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.522226
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.3289864
• LogD (pH = 7.4): 2.334647
• Log P: 2.3347197
• 摩尔折射率: 138.1925 cm^3
• 极化性: 52.861954 Å^3
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.28
• LOG S: -5.16
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 7