N-({3-[1-(2-hydroxypropyl)-1,2,3,6-tetrahydropyridin-4-yl]-1,2,4-oxadiazol-5-yl}methyl)-N-methylpyrrolidine-1-carboxamide

• ChemBase编号: 844089
• 分子式: C17H27N5O3
• 平均质量: 349.42798
• 单一同位素质量: 349.21138975
• SMILES: n1c(noc1CN(C(=O)N1CCCC1)C)C1=CCN(CC1)CC(O)C
• Canonical SMILES: CC(CN1CCC(=CC1)c1noc(n1)CN(C(=O)N1CCCC1)C)O
• InChI: InChI=1S/C17H27N5O3/c1-13(23)11-21-9-5-14(6-10-21)16-18-15(25-19-16)12-20(2)17(24)22-7-3-4-8-22/h5,13,23H,3-4,6-12H2,1-2H3
• InChIKey: MMWRSBIFZMKRJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[1-(2-hydroxypropyl)-1,2,3,6-tetrahydropyridin-4-yl]-1,2,4-oxadiazol-5-yl}methyl)-N-methylpyrrolidine-1-carboxamide
• IUPAC传统名: N-({3-[1-(2-hydroxypropyl)-3,6-dihydro-2H-pyridin-4-yl]-1,2,4-oxadiazol-5-yl}methyl)-N-methylpyrrolidine-1-carboxamide
• 别名: N-({3-[1-(2-hydroxypropyl)-1,2,3,6-tetrahydropyridin-4-yl]-1,2,4-oxadiazol-5-yl}methyl)-N-methylpyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.287024
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4255347
• LogD (pH = 7.4): 0.27090678
• Log P: 0.7160256
• 摩尔折射率: 96.6098 cm^3
• 极化性: 35.978535 Å^3
• 极化表面积: 85.94 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: 1
• Log P: 1.48
• LOG S: -3.01
• 极化表面积: 85.94 Å^2
• 可自由旋转的化学键: 5