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

• ChemBase编号: 443237
• 分子式: C17H21ClN4O3
• 平均质量: 364.82664
• 单一同位素质量: 364.13021823
• SMILES: c1(noc(c1)CN1CC(O)CCC1)C(=O)N(Cc1c(nccc1)Cl)C
• Canonical SMILES: OC1CCCN(C1)Cc1onc(c1)C(=O)N(Cc1cccnc1Cl)C
• InChI: InChI=1S/C17H21ClN4O3/c1-21(9-12-4-2-6-19-16(12)18)17(24)15-8-14(25-20-15)11-22-7-3-5-13(23)10-22/h2,4,6,8,13,23H,3,5,7,9-11H2,1H3
• InChIKey: PSQQAVCTJXJZIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.885731
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.47337157
• LogD (pH = 7.4): 0.8572539
• Log P: 0.9895169
• 摩尔折射率: 96.2453 cm^3
• 极化性: 36.010967 Å^3
• 极化表面积: 82.7 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: -1.61
• LOG S: -1.79
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5