(4R)-3-[(3S)-3-[3-(dibenzylamino)phenyl]pentanoyl]-4-phenyl-1,3-oxazolidin-2-one

• ChemBase编号: 162401
• 分子式: C34H34N2O3
• 平均质量: 518.64536
• 单一同位素质量: 518.25694296
• SMILES: C1(=O)OC[C@H](N1C(=O)C[C@H](CC)c1cccc(c1)N(Cc1ccccc1)Cc1ccccc1)c1ccccc1
• Canonical SMILES: CC[C@H](c1cccc(c1)N(Cc1ccccc1)Cc1ccccc1)CC(=O)N1C(=O)OC[C@H]1c1ccccc1
• InChI: InChI=1S/C34H34N2O3/c1-2-28(22-33(37)36-32(25-39-34(36)38)29-17-10-5-11-18-29)30-19-12-20-31(21-30)35(23-26-13-6-3-7-14-26)24-27-15-8-4-9-16-27/h3-21,28,32H,2,22-25H2,1H3/t28-,32-/m0/s1
• InChIKey: LXPOWZXZJLUZBJ-IUDBTDONSA-N

名称和登记号

名称

• IUPAC标准名: (4R)-3-[(3S)-3-[3-(dibenzylamino)phenyl]pentanoyl]-4-phenyl-1,3-oxazolidin-2-one
• IUPAC传统名: (4R)-3-[(3S)-3-[3-(dibenzylamino)phenyl]pentanoyl]-4-phenyl-1,3-oxazolidin-2-one
• 别名: (4R)-3-[(3S)-3-[3-[Bis(phenylmethyl)amino]phenyl]-1-oxopentyl]-4-phenyl-2-oxazolidinone; [R-(R*,S*)]-3-[3-[3-[Bis(phenylmethyl)amino]phenyl]-1-oxopentyl]-4-phenyl-2-oxazolidinone

登记号

• CAS号: 174590-40-0
• PubChem SID: 162256536
• PubChem CID: 10875002

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 7.980623
• LogD (pH = 7.4): 7.9814777
• Log P: 7.9814887
• 摩尔折射率: 154.9922 cm^3
• 极化性: 59.936337 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Diethyl Ether; Ethyl Acetate
• 外观: Off-White Foam