(3S)-4-{[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-ethyl-3-methylpiperazin-2-one

• ChemBase编号: 464197
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: c1(nc(c(o1)C)CN1[C@H](C(=O)N(CC1)CC)C)c1c(c(OC)ccc1)OC
• Canonical SMILES: CCN1CCN([C@H](C1=O)C)Cc1nc(oc1C)c1cccc(c1OC)OC
• InChI: InChI=1S/C20H27N3O4/c1-6-22-10-11-23(13(2)20(22)24)12-16-14(3)27-19(21-16)15-8-7-9-17(25-4)18(15)26-5/h7-9,13H,6,10-12H2,1-5H3/t13-/m0/s1
• InChIKey: YATCLWDTOHQDMX-ZDUSSCGKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4097425
• LogD (pH = 7.4): 1.7137823
• Log P: 1.719435
• 摩尔折射率: 112.9393 cm^3
• 极化性: 40.133762 Å^3
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.47
• LOG S: -1.29
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 3