N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-5-[(4-hydroxypiperidin-1-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 471597
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: c1(noc(c1)CN1CCC(CC1)O)C(=O)NCC1(CN(CC1)C)C
• Canonical SMILES: OC1CCN(CC1)Cc1onc(c1)C(=O)NCC1(C)CCN(C1)C
• InChI: InChI=1S/C17H28N4O3/c1-17(5-8-20(2)12-17)11-18-16(23)15-9-14(24-19-15)10-21-6-3-13(22)4-7-21/h9,13,22H,3-8,10-12H2,1-2H3,(H,18,23)
• InChIKey: UAFFOTIBCLYDAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.209499
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.8779445
• LogD (pH = 7.4): -1.9157647
• Log P: -0.4458381
• 摩尔折射率: 93.1598 cm^3
• 极化性: 35.339718 Å^3
• 极化表面积: 81.84 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: 2
• Log P: -1.61
• LOG S: -1.59
• 极化表面积: 81.84 Å^2
• 可自由旋转的化学键: 5