4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-2-(thiophen-3-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 744124
• 分子式: C26H25N3O4S
• 平均质量: 475.5594
• 单一同位素质量: 475.1565773
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2cc3c(OCCO3)cc2)CC1)Cc1cscc1
• Canonical SMILES: O=C1c2c(cccc2C(=O)N1Cc1cscc1)N1CCN(CC1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C26H25N3O4S/c30-25-20-2-1-3-21(24(20)26(31)29(25)16-19-6-13-34-17-19)28-9-7-27(8-10-28)15-18-4-5-22-23(14-18)33-12-11-32-22/h1-6,13-14,17H,7-12,15-16H2
• InChIKey: YYUCVZGRIPSONM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-2-(thiophen-3-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-2-(thiophen-3-ylmethyl)isoindole-1,3-dione
• 别名: 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-piperazinyl]-2-(3-thienylmethyl)-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): 2.0427759
• LogD (pH = 7.4): 3.4496744
• Log P: 3.6147833
• 摩尔折射率: 131.9786 cm^3
• 极化性: 49.279858 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.33
• LOG S: -4.34
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 5