3-[2-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-2-oxoethyl]-1-(3-methoxypropyl)-3-phenylpyrrolidine-2,5-dione

• ChemBase编号: 371367
• 分子式: C25H27ClN2O5
• 平均质量: 470.94528
• 单一同位素质量: 470.16084965
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(CC(=O)N1Cc2c(OCC1)ccc(c2)Cl)c1ccccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)N1CCOc2c(C1)cc(Cl)cc2)c1ccccc1
• InChI: InChI=1S/C25H27ClN2O5/c1-32-12-5-10-28-23(30)16-25(24(28)31,19-6-3-2-4-7-19)15-22(29)27-11-13-33-21-9-8-20(26)14-18(21)17-27/h2-4,6-9,14H,5,10-13,15-17H2,1H3
• InChIKey: UDALEIYHOYMFPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-2-oxoethyl]-1-(3-methoxypropyl)-3-phenylpyrrolidine-2,5-dione
• IUPAC传统名: 3-[2-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethyl]-1-(3-methoxypropyl)-3-phenylpyrrolidine-2,5-dione
• 别名: 3-[2-(7-chloro-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): 2.2400513
• LogD (pH = 7.4): 2.2400513
• Log P: 2.2400513
• 摩尔折射率: 124.0511 cm^3
• 极化性: 48.161198 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: 3.16
• LOG S: -4.83
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 6