(3S)-4-{[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-methyl-1-(2-methylpropyl)piperazin-2-one

• ChemBase编号: 572776
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: n1c(c(oc1c1ccc(cc1)OCC)C)CN1[C@H](C(=O)N(CC1)CC(C)C)C
• Canonical SMILES: CCOc1ccc(cc1)c1nc(c(o1)C)CN1CCN(C(=O)[C@@H]1C)CC(C)C
• InChI: InChI=1S/C22H31N3O3/c1-6-27-19-9-7-18(8-10-19)21-23-20(17(5)28-21)14-24-11-12-25(13-15(2)3)22(26)16(24)4/h7-10,15-16H,6,11-14H2,1-5H3/t16-/m0/s1
• InChIKey: CDJPIBAJXFVLRS-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-4-{[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-methyl-1-(2-methylpropyl)piperazin-2-one
• IUPAC传统名: (3S)-4-{[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-methyl-1-(2-methylpropyl)piperazin-2-one
• 别名: (3S*)-4-{[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-isobutyl-3-methyl-2-piperazinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.839584
• LogD (pH = 7.4): 3.116442
• Log P: 3.1214094
• 摩尔折射率: 120.2203 cm^3
• 极化性: 43.12254 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.6
• LOG S: -2.87
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4