6-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide

• ChemBase编号: 502526
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: N1(c2ncc(C(=O)NCc3onc(c3)CCC)cc2)CC(CC1)CO
• Canonical SMILES: CCCc1noc(c1)CNC(=O)c1ccc(nc1)N1CCC(C1)CO
• InChI: InChI=1S/C18H24N4O3/c1-2-3-15-8-16(25-21-15)10-20-18(24)14-4-5-17(19-9-14)22-7-6-13(11-22)12-23/h4-5,8-9,13,23H,2-3,6-7,10-12H2,1H3,(H,20,24)
• InChIKey: KPKDOVGSKGGLOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide
• IUPAC传统名: 6-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide
• 别名: 6-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-[(3-propylisoxazol-5-yl)methyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.243397
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1049771
• LogD (pH = 7.4): 1.1922896
• Log P: 1.1935339
• 摩尔折射率: 96.2123 cm^3
• 极化性: 35.405144 Å^3
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.23
• LOG S: -2.76
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 7