2-(3-methoxypropyl)-4-(4-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperazin-1-yl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 608100
• 分子式: C24H27N5O3S
• 平均质量: 465.56788
• 单一同位素质量: 465.18346075
• SMILES: C1(=O)c2c(C(=O)N1CCCOC)cccc2N1CCN(Cc2n(c3nccs3)ccc2)CC1
• Canonical SMILES: COCCCN1C(=O)c2c(C1=O)c(ccc2)N1CCN(CC1)Cc1cccn1c1nccs1
• InChI: InChI=1S/C24H27N5O3S/c1-32-15-4-10-29-22(30)19-6-2-7-20(21(19)23(29)31)27-13-11-26(12-14-27)17-18-5-3-9-28(18)24-25-8-16-33-24/h2-3,5-9,16H,4,10-15,17H2,1H3
• InChIKey: MWFYLJZCFFNNOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxypropyl)-4-(4-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperazin-1-yl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-(3-methoxypropyl)-4-(4-{[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}piperazin-1-yl)isoindole-1,3-dione
• 别名: 2-(3-methoxypropyl)-4-(4-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-1-piperazinyl)-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): 1.3387101
• LogD (pH = 7.4): 2.6928337
• Log P: 2.8342824
• 摩尔折射率: 139.5233 cm^3
• 极化性: 48.04756 Å^3
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.61
• LOG S: -3.43
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 7