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

• ChemBase编号: 434424
• 分子式: C27H31N3O3
• 平均质量: 445.55334
• 单一同位素质量: 445.23654187
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C/C(=C/c2ccccc2)/C)CC1)CC1OCCC1
• Canonical SMILES: C/C(=C\c1ccccc1)/CN1CCN(CC1)c1cccc2c1C(=O)N(C2=O)CC1CCCO1
• InChI: InChI=1S/C27H31N3O3/c1-20(17-21-7-3-2-4-8-21)18-28-12-14-29(15-13-28)24-11-5-10-23-25(24)27(32)30(26(23)31)19-22-9-6-16-33-22/h2-5,7-8,10-11,17,22H,6,9,12-16,18-19H2,1H3/b20-17+
• InChIKey: NYYQLOLVVOHSGQ-LVZFUZTISA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]piperazin-1-yl}-2-(oxolan-2-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]piperazin-1-yl}-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
• 别名: 4-{4-[(2E)-2-methyl-3-phenyl-2-propen-1-yl]-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): 1.7925425
• LogD (pH = 7.4): 3.4630682
• Log P: 3.8686016
• 摩尔折射率: 132.1581 cm^3
• 极化性: 49.393936 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.24
• LOG S: -4.57
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6