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

• ChemBase编号: 686319
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: n1oc(cc1CCC)CNC(=O)c1cnc(N2CCCOCC2)cc1
• Canonical SMILES: CCCc1noc(c1)CNC(=O)c1ccc(nc1)N1CCOCCC1
• InChI: InChI=1S/C18H24N4O3/c1-2-4-15-11-16(25-21-15)13-20-18(23)14-5-6-17(19-12-14)22-7-3-9-24-10-8-22/h5-6,11-12H,2-4,7-10,13H2,1H3,(H,20,23)
• InChIKey: IBQOITIFWLNHOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.268889
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5743926
• LogD (pH = 7.4): 1.6581566
• Log P: 1.6593448
• 摩尔折射率: 96.3097 cm^3
• 极化性: 35.475304 Å^3
• 极化表面积: 80.49 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: 5
• 质子供体: 1
• Log P: 1.88
• LOG S: -4.78
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 4