2-hydroxy-N-[(1-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}pyrrolidin-3-yl)methyl]pyridine-3-carboxamide

• ChemBase编号: 607900
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: n1c(occ1CN1CC(CNC(=O)c2c(nccc2)O)CC1)C(C)C
• Canonical SMILES: O=C(c1cccnc1O)NCC1CCN(C1)Cc1coc(n1)C(C)C
• InChI: InChI=1S/C18H24N4O3/c1-12(2)18-21-14(11-25-18)10-22-7-5-13(9-22)8-20-17(24)15-4-3-6-19-16(15)23/h3-4,6,11-13H,5,7-10H2,1-2H3,(H,19,23)(H,20,24)
• InChIKey: YOXKFDCFSOZRDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-[(1-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}pyrrolidin-3-yl)methyl]pyridine-3-carboxamide
• IUPAC传统名: 2-hydroxy-N-({1-[(2-isopropyl-1,3-oxazol-4-yl)methyl]pyrrolidin-3-yl}methyl)pyridine-3-carboxamide
• 别名: 2-hydroxy-N-({1-[(2-isopropyl-1,3-oxazol-4-yl)methyl]pyrrolidin-3-yl}methyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 10.036679
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.32628104
• LogD (pH = 7.4): 1.7787392
• Log P: 1.9696002
• 摩尔折射率: 94.1818 cm^3
• 极化性: 35.77083 Å^3
• 极化表面积: 91.49 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: 2
• Log P: 0.4
• LOG S: -2.05
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 6