(3S)-4-{[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,3-dimethylpiperazin-2-one

• ChemBase编号: 728994
• 分子式: C17H19F2N3O2
• 平均质量: 335.3484664
• 单一同位素质量: 335.1445333
• SMILES: c1(nc(c(o1)C)CN1[C@H](C(=O)N(CC1)C)C)c1c(ccc(c1)F)F
• Canonical SMILES: Cc1oc(nc1CN1CCN(C(=O)[C@@H]1C)C)c1cc(F)ccc1F
• InChI: InChI=1S/C17H19F2N3O2/c1-10-17(23)21(3)6-7-22(10)9-15-11(2)24-16(20-15)13-8-12(18)4-5-14(13)19/h4-5,8,10H,6-7,9H2,1-3H3/t10-/m0/s1
• InChIKey: OFVDBGNOQGSRHF-JTQLQIEISA-N

名称和登记号

名称

• IUPAC标准名: (3S)-4-{[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,3-dimethylpiperazin-2-one
• IUPAC传统名: (3S)-4-{[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,3-dimethylpiperazin-2-one
• 别名: (3S)-4-{[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,3-dimethyl-2-piperazinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7039335
• LogD (pH = 7.4): 1.9589263
• Log P: 1.9633734
• 摩尔折射率: 95.6971 cm^3
• 极化性: 32.648975 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.9
• LOG S: -1.85
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3