1-(3-methoxypropyl)-3-[2-oxo-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-3-phenylpyrrolidine-2,5-dione

• ChemBase编号: 645258
• 分子式: C25H28N2O5
• 平均质量: 436.50022
• 单一同位素质量: 436.19982201
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(CC(=O)N1Cc2c(OCC1)cccc2)c1ccccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)N1CCOc2c(C1)cccc2)c1ccccc1
• InChI: InChI=1S/C25H28N2O5/c1-31-14-7-12-27-23(29)17-25(24(27)30,20-9-3-2-4-10-20)16-22(28)26-13-15-32-21-11-6-5-8-19(21)18-26/h2-6,8-11H,7,12-18H2,1H3
• InChIKey: YFJXRYCDGKVLLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxypropyl)-3-[2-oxo-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-3-phenylpyrrolidine-2,5-dione
• IUPAC传统名: 3-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethyl]-1-(3-methoxypropyl)-3-phenylpyrrolidine-2,5-dione
• 别名: 3-[2-(2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-2-oxoethyl]-1-(3-methoxypropyl)-3-phenyl-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.6071
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6360066
• LogD (pH = 7.4): 1.6360066
• Log P: 1.6360066
• 摩尔折射率: 119.2463 cm^3
• 极化性: 46.27182 Å^3
• 极化表面积: 76.15 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: 2.31
• LOG S: -4.08
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 6