methyl 4-(4-{[benzyl({[(2S)-5-oxopyrrolidin-2-yl]methyl})amino]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate

• ChemBase编号: 854236
• 分子式: C25H27N3O4
• 平均质量: 433.49958
• 单一同位素质量: 433.20015636
• SMILES: n1c(c(oc1c1ccc(C(=O)OC)cc1)C)CN(C[C@H]1NC(=O)CC1)Cc1ccccc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1nc(c(o1)C)CN(Cc1ccccc1)C[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C25H27N3O4/c1-17-22(27-24(32-17)19-8-10-20(11-9-19)25(30)31-2)16-28(14-18-6-4-3-5-7-18)15-21-12-13-23(29)26-21/h3-11,21H,12-16H2,1-2H3,(H,26,29)/t21-/m0/s1
• InChIKey: PIVGYHJRWZLPEJ-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(4-{[benzyl({[(2S)-5-oxopyrrolidin-2-yl]methyl})amino]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate
• IUPAC传统名: methyl 4-(4-{[benzyl({[(2S)-5-oxopyrrolidin-2-yl]methyl})amino]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate
• 别名: methyl 4-{4-[(benzyl{[(2S)-5-oxo-2-pyrrolidinyl]methyl}amino)methyl]-5-methyl-1,3-oxazol-2-yl}benzoate

理论计算性质

JChem

• Acid pKa: 14.046533
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5774482
• LogD (pH = 7.4): 3.0168934
• Log P: 3.1989202
• 摩尔折射率: 131.6362 cm^3
• 极化性: 47.25538 Å^3
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.06
• LOG S: -3.67
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 8