3-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]propanamide

• ChemBase编号: 414770
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: n1c(noc1CCC(=O)N[C@@H]1[C@@H](N2CCCC2)COC1)c1ccccc1
• Canonical SMILES: O=C(N[C@H]1COC[C@@H]1N1CCCC1)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H24N4O3/c24-17(20-15-12-25-13-16(15)23-10-4-5-11-23)8-9-18-21-19(22-26-18)14-6-2-1-3-7-14/h1-3,6-7,15-16H,4-5,8-13H2,(H,20,24)/t15-,16-/m0/s1
• InChIKey: GLSHTKDMGVJLEZ-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]propanamide
• IUPAC传统名: 3-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]propanamide
• 别名: 3-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-[(3R*,4R*)-4-(1-pyrrolidinyl)tetrahydro-3-furanyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.606355
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7140817
• LogD (pH = 7.4): 1.0657052
• Log P: 1.8006599
• 摩尔折射率: 108.1131 cm^3
• 极化性: 37.950863 Å^3
• 极化表面积: 80.49 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: 1
• Log P: 2.57
• LOG S: -3.99
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 6