methyl 4-(4-{[(2S)-4-ethyl-2-methyl-3-oxopiperazin-1-yl]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate

• ChemBase编号: 363322
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: n1c(c(oc1c1ccc(C(=O)OC)cc1)C)CN1[C@H](C(=O)N(CC1)CC)C
• Canonical SMILES: CCN1CCN([C@H](C1=O)C)Cc1nc(oc1C)c1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C20H25N3O4/c1-5-22-10-11-23(13(2)19(22)24)12-17-14(3)27-18(21-17)15-6-8-16(9-7-15)20(25)26-4/h6-9,13H,5,10-12H2,1-4H3/t13-/m0/s1
• InChIKey: LXKLBLAXHMWSFE-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(4-{[(2S)-4-ethyl-2-methyl-3-oxopiperazin-1-yl]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate
• IUPAC传统名: methyl 4-(4-{[(2S)-4-ethyl-2-methyl-3-oxopiperazin-1-yl]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate
• 别名: methyl 4-(4-{[(2S)-4-ethyl-2-methyl-3-oxo-1-piperazinyl]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7041471
• LogD (pH = 7.4): 2.031965
• Log P: 2.0382545
• 摩尔折射率: 112.0382 cm^3
• 极化性: 39.516293 Å^3
• 极化表面积: 75.88 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: 3.29
• LOG S: -2.08
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 4