4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 618033
• 分子式: C28H31N5O4
• 平均质量: 501.57684
• 单一同位素质量: 501.2376045
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2cc3c(OCCO3)cc2)CC1)CCn1nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)CCN1C(=O)c2c(C1=O)c(ccc2)N1CCN(CC1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C28H31N5O4/c1-19-16-20(2)33(29-19)13-12-32-27(34)22-4-3-5-23(26(22)28(32)35)31-10-8-30(9-11-31)18-21-6-7-24-25(17-21)37-15-14-36-24/h3-7,16-17H,8-15,18H2,1-2H3
• InChIKey: AQZVRPOJRYUXGU-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-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-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-[2-(3,5-dimethylpyrazol-1-yl)ethyl]isoindole-1,3-dione
• 别名: 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-piperazinyl]-2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.0949681
• LogD (pH = 7.4): 2.5050936
• Log P: 2.6703806
• 摩尔折射率: 152.9938 cm^3
• 极化性: 52.8015 Å^3
• 极化表面积: 80.14 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: 7
• 质子供体: 0
• Log P: 3.38
• LOG S: -5.0
• 极化表面积: 80.14 Å^2
• 可自由旋转的化学键: 6