N-[4-(azepan-1-yl)butyl]-6-methyl-4-oxo-4H-pyran-2-carboxamide

• ChemBase编号: 834541
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: c1(cc(=O)cc(o1)C)C(=O)NCCCCN1CCCCCC1
• Canonical SMILES: O=c1cc(C)oc(c1)C(=O)NCCCCN1CCCCCC1
• InChI: InChI=1S/C17H26N2O3/c1-14-12-15(20)13-16(22-14)17(21)18-8-4-7-11-19-9-5-2-3-6-10-19/h12-13H,2-11H2,1H3,(H,18,21)
• InChIKey: MNSUCHHLYAKEBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(azepan-1-yl)butyl]-6-methyl-4-oxo-4H-pyran-2-carboxamide
• IUPAC传统名: N-[4-(azepan-1-yl)butyl]-6-methyl-4-oxopyran-2-carboxamide
• 别名: N-(4-azepan-1-ylbutyl)-6-methyl-4-oxo-4H-pyran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.157041
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.638675
• LogD (pH = 7.4): -0.30296522
• Log P: 1.728514
• 摩尔折射率: 90.0509 cm^3
• 极化性: 33.6024 Å^3
• 极化表面积: 58.64 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: 1.57
• LOG S: -2.77
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 6