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

• ChemBase编号: 449853
• 分子式: C30H31N3O4
• 平均质量: 497.58484
• 单一同位素质量: 497.23145649
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2cc(Oc3ccccc3)ccc2)CC1)CC1OCCC1
• Canonical SMILES: O=C1c2c(cccc2C(=O)N1CC1CCCO1)N1CCN(CC1)Cc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C30H31N3O4/c34-29-26-12-5-13-27(28(26)30(35)33(29)21-25-11-6-18-36-25)32-16-14-31(15-17-32)20-22-7-4-10-24(19-22)37-23-8-2-1-3-9-23/h1-5,7-10,12-13,19,25H,6,11,14-18,20-21H2
• InChIKey: KTJOUGSCCUHNOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.723675
• LogD (pH = 7.4): 4.2647133
• Log P: 4.5156116
• 摩尔折射率: 143.7983 cm^3
• 极化性: 54.361458 Å^3
• 极化表面积: 62.32 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: 5
• 质子供体: 0
• Log P: 5.33
• LOG S: -5.1
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 7