4-{4-[2-(2,5-dimethoxyphenyl)acetyl]piperazin-1-yl}-2-(oxolan-2-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 846072
• 分子式: C27H31N3O6
• 平均质量: 493.55154
• 单一同位素质量: 493.22128573
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)Cc2c(ccc(c2)OC)OC)CC1)CC1OCCC1
• Canonical SMILES: COc1ccc(cc1CC(=O)N1CCN(CC1)c1cccc2c1C(=O)N(C2=O)CC1CCCO1)OC
• InChI: InChI=1S/C27H31N3O6/c1-34-19-8-9-23(35-2)18(15-19)16-24(31)29-12-10-28(11-13-29)22-7-3-6-21-25(22)27(33)30(26(21)32)17-20-5-4-14-36-20/h3,6-9,15,20H,4-5,10-14,16-17H2,1-2H3
• InChIKey: XFBGCSOZMICMRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[2-(2,5-dimethoxyphenyl)acetyl]piperazin-1-yl}-2-(oxolan-2-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[2-(2,5-dimethoxyphenyl)acetyl]piperazin-1-yl}-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
• 别名: 4-{4-[(2,5-dimethoxyphenyl)acetyl]-1-piperazinyl}-2-(tetrahydro-2-furanylmethyl)-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.0367422
• LogD (pH = 7.4): 2.0367432
• Log P: 2.0367432
• 摩尔折射率: 134.8644 cm^3
• 极化性: 50.651012 Å^3
• 极化表面积: 88.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.82
• LOG S: -4.39
• 极化表面积: 88.62 Å^2
• 可自由旋转的化学键: 5