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

• ChemBase编号: 405063
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: c1(nc(c(o1)C)CN1[C@H](C(=O)N(CC1)C)C)c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1c1nc(c(o1)C)CN1CCN(C(=O)[C@@H]1C)C
• InChI: InChI=1S/C19H25N3O4/c1-12-19(23)21(3)9-10-22(12)11-15-13(2)26-18(20-15)14-7-6-8-16(24-4)17(14)25-5/h6-8,12H,9-11H2,1-5H3/t12-/m0/s1
• InChIKey: XXFQPNDVUNHIDE-LBPRGKRZSA-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}-1,3-dimethylpiperazin-2-one
• IUPAC传统名: (3S)-4-{[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,3-dimethylpiperazin-2-one
• 别名: (3S)-4-{[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,3-dimethyl-2-piperazinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0709304
• LogD (pH = 7.4): 1.3574219
• Log P: 1.362627
• 摩尔折射率: 108.1907 cm^3
• 极化性: 38.295544 Å^3
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.76
• LOG S: -0.88
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 3