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

• ChemBase编号: 523530
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: c1(C(=O)N(CC2CC2)C(C)C)noc(c1)CN1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)Cc1onc(c1)C(=O)N(C(C)C)CC1CC1
• InChI: InChI=1S/C17H27N3O3/c1-12(2)20(10-13-3-4-13)17(22)16-9-15(23-18-16)11-19-7-5-14(21)6-8-19/h9,12-14,21H,3-8,10-11H2,1-2H3
• InChIKey: VWRCHXUNIUQFQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.179251
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.62844616
• LogD (pH = 7.4): 0.64312756
• Log P: 0.75505173
• 摩尔折射率: 89.2537 cm^3
• 极化性: 33.810257 Å^3
• 极化表面积: 69.81 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: 5
• 质子供体: 1
• Log P: -1.23
• LOG S: -1.8
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 6