N-[(4S)-4-methoxypyrrolidin-3-yl]-3-methyl-1,2-oxazole-5-carboxamide hydrochloride

• ChemBase编号: 243633
• 分子式: C10H16ClN3O3
• 平均质量: 261.70534
• 单一同位素质量: 261.08801907
• SMILES: c1(C(=O)NC2[C@H](CNC2)OC)onc(c1)C.Cl
• Canonical SMILES: CO[C@H]1CNCC1NC(=O)c1onc(c1)C.Cl
• InChI: InChI=1S/C10H15N3O3.ClH/c1-6-3-8(16-13-6)10(14)12-7-4-11-5-9(7)15-2;/h3,7,9,11H,4-5H2,1-2H3,(H,12,14);1H/t7?,9-;/m0./s1
• InChIKey: FKNNNMXQIGZUAI-ABKGKFHGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4S)-4-methoxypyrrolidin-3-yl]-3-methyl-1,2-oxazole-5-carboxamide hydrochloride
• IUPAC传统名: N-[(4S)-4-methoxypyrrolidin-3-yl]-3-methyl-1,2-oxazole-5-carboxamide hydrochloride
• 别名: N-[(4S)-4-methoxypyrrolidin-3-yl]-3-methyl-1,2-oxazole-5-carboxamide hydrochloride

登记号

• MDL号: MFCD22578721
• PubChem SID: 164299543
• PubChem CID: 71757303

理论计算性质

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.184757
• LogD (pH = 7.4): -3.1590507
• Log P: -1.1069987
• 摩尔折射率: 57.0834 cm^3
• 极化性: 21.712505 Å^3
• 极化表面积: 76.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 11.57488

分子性质

理化性质

• 疏水性(logP): 0.191

产品相关信息

• 纯度: 95%