6-[(2,2-dimethyloxan-4-yl)amino]-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide

• ChemBase编号: 853060
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: n1oc(cc1CCC)CNC(=O)c1cnc(NC2CC(OCC2)(C)C)cc1
• Canonical SMILES: CCCc1noc(c1)CNC(=O)c1ccc(nc1)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C20H28N4O3/c1-4-5-15-10-17(27-24-15)13-22-19(25)14-6-7-18(21-12-14)23-16-8-9-26-20(2,3)11-16/h6-7,10,12,16H,4-5,8-9,11,13H2,1-3H3,(H,21,23)(H,22,25)
• InChIKey: GDWUSXFFPPHOLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(2,2-dimethyloxan-4-yl)amino]-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide
• IUPAC传统名: 6-[(2,2-dimethyloxan-4-yl)amino]-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide
• 别名: 6-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)amino]-N-[(3-propyl-5-isoxazolyl)methyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.293535
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7187679
• LogD (pH = 7.4): 1.8391654
• Log P: 1.8409575
• 摩尔折射率: 105.6675 cm^3
• 极化性: 39.144737 Å^3
• 极化表面积: 89.28 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: 2.58
• LOG S: -5.79
• 极化表面积: 89.28 Å^2
• 可自由旋转的化学键: 5