N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5-phenyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 741521
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: c1(noc(c1)c1ccccc1)C(=O)N[C@@H]1C[C@H](N(C1)C)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NC(=O)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C16H19N3O3/c1-19-9-12(7-13(19)10-20)17-16(21)14-8-15(22-18-14)11-5-3-2-4-6-11/h2-6,8,12-13,20H,7,9-10H2,1H3,(H,17,21)/t12-,13+/m1/s1
• InChIKey: IUQKYXVRZAWCLS-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5-phenyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5-phenyl-1,2-oxazole-3-carboxamide
• 别名: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5-phenylisoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.845048
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3476229
• LogD (pH = 7.4): 0.31292185
• Log P: 0.70169586
• 摩尔折射率: 82.665 cm^3
• 极化性: 32.575306 Å^3
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.58
• LOG S: -2.75
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 4