7-phenyl-1,4-diazepan-5-one hydrochloride

• ChemBase编号: 176460
• 分子式: C11H15ClN2O
• 平均质量: 226.7026
• 单一同位素质量: 226.08729079
• SMILES: C1CNC(=O)CC(N1)c1ccccc1.Cl
• Canonical SMILES: O=C1NCCNC(C1)c1ccccc1.Cl
• InChI: InChI=1S/C11H14N2O.ClH/c14-11-8-10(12-6-7-13-11)9-4-2-1-3-5-9;/h1-5,10,12H,6-8H2,(H,13,14);1H
• InChIKey: XMHXBJNGMKAXIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-phenyl-1,4-diazepan-5-one hydrochloride
• IUPAC传统名: 7-phenyl-1,4-diazepan-5-one hydrochloride
• 别名: Hexahydro-7-phenyl-5H-1,4-diazepin-5-one Hydrochloride; 7-Phenyl-1,4-diazepan-5-one Hydrochloride

登记号

• CAS号: 94215-90-4
• PubChem SID: 164232370
• PubChem CID: 71751573

理论计算性质

• Acid pKa: 14.704791
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.5077434
• LogD (pH = 7.4): 0.14863843
• Log P: 0.55156624
• 摩尔折射率: 54.5101 cm^3
• 极化性: 21.539072 Å^3
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - P319710

An azepine derivative used in the preparation of farnesyltransferase inhibitors and destabilizing microtubule agents in hormone-resistant prostate cancer.

参考文献

• Wlodarczyk, N. et al.: J. Med. Chem., 54, 1178 (2011)
• Wlodarczyk, N. et al.: Oncol. Res., 16, 107 (2011)