2-{2-[4-benzyl-3-oxo-6-(pyridin-3-ylmethoxy)-1,4-diazepan-1-yl]-2-oxoethyl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 351618
• 分子式: C28H26N4O5
• 平均质量: 498.52984
• 单一同位素质量: 498.19031995
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CC(=O)N1CC(=O)N(CC(C1)OCc1cnccc1)Cc1ccccc1
• Canonical SMILES: O=C(N1CC(OCc2cccnc2)CN(C(=O)C1)Cc1ccccc1)CN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C28H26N4O5/c33-25-17-31(26(34)18-32-27(35)23-10-4-5-11-24(23)28(32)36)16-22(37-19-21-9-6-12-29-13-21)15-30(25)14-20-7-2-1-3-8-20/h1-13,22H,14-19H2
• InChIKey: BHBJLYBXGUIHIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[4-benzyl-3-oxo-6-(pyridin-3-ylmethoxy)-1,4-diazepan-1-yl]-2-oxoethyl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-{2-[4-benzyl-3-oxo-6-(pyridin-3-ylmethoxy)-1,4-diazepan-1-yl]-2-oxoethyl}isoindole-1,3-dione
• 别名: 2-{2-[4-benzyl-3-oxo-6-(3-pyridinylmethoxy)-1,4-diazepan-1-yl]-2-oxoethyl}-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• Acid pKa: 15.04033
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1662776
• LogD (pH = 7.4): 1.2255998
• Log P: 1.2264252
• 摩尔折射率: 135.4249 cm^3
• 极化性: 51.398922 Å^3
• 极化表面积: 100.12 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: 6
• 质子供体: 0
• Log P: 3.88
• LOG S: -3.21
• 极化表面积: 100.12 Å^2
• 可自由旋转的化学键: 7