(4S)-3-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(propan-2-yl)-1,3-oxazolidin-2-one

• ChemBase编号: 620738
• 分子式: C11H17N3O4
• 平均质量: 255.27038
• 单一同位素质量: 255.12190604
• SMILES: N1(C(=O)OC[C@@H]1C(C)C)Cc1nc(no1)COC
• Canonical SMILES: COCc1noc(n1)CN1C(=O)OC[C@@H]1C(C)C
• InChI: InChI=1S/C11H17N3O4/c1-7(2)8-5-17-11(15)14(8)4-10-12-9(6-16-3)13-18-10/h7-8H,4-6H2,1-3H3/t8-/m1/s1
• InChIKey: XQRNIPSMFLMYRL-MRVPVSSYSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-3-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(propan-2-yl)-1,3-oxazolidin-2-one
• IUPAC传统名: (4S)-4-isopropyl-3-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-1,3-oxazolidin-2-one
• 别名: (4S)-4-isopropyl-3-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-1,3-oxazolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2058935
• LogD (pH = 7.4): 1.2058935
• Log P: 1.2058935
• 摩尔折射率: 62.9618 cm^3
• 极化性: 24.027164 Å^3
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.69
• LOG S: -1.65
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 5