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

• ChemBase编号: 518675
• 分子式: C18H22FN3O3
• 平均质量: 347.3839832
• 单一同位素质量: 347.1645198
• SMILES: n1c(c(oc1c1cc(c(cc1)F)OC)C)CN1[C@H](C(=O)N(CC1)C)C
• Canonical SMILES: COc1cc(ccc1F)c1nc(c(o1)C)CN1CCN(C(=O)[C@@H]1C)C
• InChI: InChI=1S/C18H22FN3O3/c1-11-18(23)21(3)7-8-22(11)10-15-12(2)25-17(20-15)13-5-6-14(19)16(9-13)24-4/h5-6,9,11H,7-8,10H2,1-4H3/t11-/m0/s1
• InChIKey: GHJCOOKOXXVBDJ-NSHDSACASA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3521525
• LogD (pH = 7.4): 1.6573182
• Log P: 1.6630002
• 摩尔折射率: 101.9439 cm^3
• 极化性: 35.452854 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.63
• LOG S: -1.41
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 3