4-{4-[5-(4-methoxyphenyl)furan-2-carbonyl]piperazin-1-yl}-2-(pyridin-4-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 464277
• 分子式: C30H26N4O5
• 平均质量: 522.55124
• 单一同位素质量: 522.19031995
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)c2oc(cc2)c2ccc(cc2)OC)CC1)Cc1ccncc1
• Canonical SMILES: COc1ccc(cc1)c1ccc(o1)C(=O)N1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1ccncc1
• InChI: InChI=1S/C30H26N4O5/c1-38-22-7-5-21(6-8-22)25-9-10-26(39-25)29(36)33-17-15-32(16-18-33)24-4-2-3-23-27(24)30(37)34(28(23)35)19-20-11-13-31-14-12-20/h2-14H,15-19H2,1H3
• InChIKey: WRWREHOKZBXZJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[5-(4-methoxyphenyl)furan-2-carbonyl]piperazin-1-yl}-2-(pyridin-4-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[5-(4-methoxyphenyl)furan-2-carbonyl]piperazin-1-yl}-2-(pyridin-4-ylmethyl)isoindole-1,3-dione
• 别名: 4-{4-[5-(4-methoxyphenyl)-2-furoyl]-1-piperazinyl}-2-(4-pyridinylmethyl)-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.820489
• LogD (pH = 7.4): 2.928317
• Log P: 2.9299338
• 摩尔折射率: 145.9554 cm^3
• 极化性: 55.21131 Å^3
• 极化表面积: 96.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.15
• LOG S: -6.09
• 极化表面积: 96.19 Å^2
• 可自由旋转的化学键: 5