5-methyl-N-[1-(pyrrolidine-1-carbonyl)azepan-3-yl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 580255
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: c1(noc(c1)C)C(=O)NC1CN(C(=O)N2CCCC2)CCCC1
• Canonical SMILES: O=C(N1CCCC1)N1CCCCC(C1)NC(=O)c1noc(c1)C
• InChI: InChI=1S/C16H24N4O3/c1-12-10-14(18-23-12)15(21)17-13-6-2-3-9-20(11-13)16(22)19-7-4-5-8-19/h10,13H,2-9,11H2,1H3,(H,17,21)
• InChIKey: OXJOSUYZBYLQAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[1-(pyrrolidine-1-carbonyl)azepan-3-yl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-methyl-N-[1-(pyrrolidine-1-carbonyl)azepan-3-yl]-1,2-oxazole-3-carboxamide
• 别名: 5-methyl-N-[1-(pyrrolidin-1-ylcarbonyl)azepan-3-yl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.534642
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6727948
• LogD (pH = 7.4): 0.6727925
• Log P: 0.67279536
• 摩尔折射率: 86.3664 cm^3
• 极化性: 32.145084 Å^3
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.53
• LOG S: -1.99
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 2