N-[(3S,4S)-4-methoxypyrrolidin-3-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide

• ChemBase编号: 842500
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: n1c(noc1CCC(=O)N[C@@H]1[C@H](CNC1)OC)c1ccccc1
• Canonical SMILES: CO[C@H]1CNC[C@@H]1NC(=O)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C16H20N4O3/c1-22-13-10-17-9-12(13)18-14(21)7-8-15-19-16(20-23-15)11-5-3-2-4-6-11/h2-6,12-13,17H,7-10H2,1H3,(H,18,21)/t12-,13-/m0/s1
• InChIKey: JDAGQPHCKQUYAH-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4S)-4-methoxypyrrolidin-3-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
• IUPAC传统名: N-[(3S,4S)-4-methoxypyrrolidin-3-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
• 别名: N-[(3S,4S)-4-methoxy-3-pyrrolidinyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.587293
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2766125
• LogD (pH = 7.4): -1.1514943
• Log P: 1.0176306
• 摩尔折射率: 95.2774 cm^3
• 极化性: 33.161156 Å^3
• 极化表面积: 89.28 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: 2
• Log P: 0.68
• LOG S: -2.09
• 极化表面积: 89.28 Å^2
• 可自由旋转的化学键: 6