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

• ChemBase编号: 750539
• 分子式: C27H33N3O4
• 平均质量: 463.56862
• 单一同位素质量: 463.24710655
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(CC1)CC(CC)CC)CC1Oc2c(OC1)cccc2
• Canonical SMILES: CCC(CN1CCN(CC1)c1cccc2c1C(=O)N(C2=O)CC1COc2c(O1)cccc2)CC
• InChI: InChI=1S/C27H33N3O4/c1-3-19(4-2)16-28-12-14-29(15-13-28)22-9-7-8-21-25(22)27(32)30(26(21)31)17-20-18-33-23-10-5-6-11-24(23)34-20/h5-11,19-20H,3-4,12-18H2,1-2H3
• InChIKey: STNUVXSDWRYRNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-4-[4-(2-ethylbutyl)piperazin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-4-[4-(2-ethylbutyl)piperazin-1-yl]isoindole-1,3-dione
• 别名: 2-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-4-[4-(2-ethylbutyl)-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): 1.3483484
• LogD (pH = 7.4): 3.0508602
• Log P: 4.3803234
• 摩尔折射率: 132.353 cm^3
• 极化性: 50.22894 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: 5.5
• LOG S: -4.64
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 5