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

• ChemBase编号: 722812
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: N1(c2ncc(C(=O)NCc3onc(c3)CCC)cc2)C(CCC1)C
• Canonical SMILES: CCCc1noc(c1)CNC(=O)c1ccc(nc1)N1CCCC1C
• InChI: InChI=1S/C18H24N4O2/c1-3-5-15-10-16(24-21-15)12-20-18(23)14-7-8-17(19-11-14)22-9-4-6-13(22)2/h7-8,10-11,13H,3-6,9,12H2,1-2H3,(H,20,23)
• InChIKey: JNEFGYLWTAJDQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.268098
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5566452
• LogD (pH = 7.4): 2.6390905
• Log P: 2.6402578
• 摩尔折射率: 94.3296 cm^3
• 极化性: 34.756916 Å^3
• 极化表面积: 71.26 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: 4
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.19
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6