N-[2-(azepane-1-carbonyl)phenyl]-2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carboxamide

• ChemBase编号: 586758
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: C(=O)(c1c(NC(=O)C2=CC(=O)CC(O2)(C)C)cccc1)N1CCCCCC1
• Canonical SMILES: O=C1C=C(OC(C1)(C)C)C(=O)Nc1ccccc1C(=O)N1CCCCCC1
• InChI: InChI=1S/C21H26N2O4/c1-21(2)14-15(24)13-18(27-21)19(25)22-17-10-6-5-9-16(17)20(26)23-11-7-3-4-8-12-23/h5-6,9-10,13H,3-4,7-8,11-12,14H2,1-2H3,(H,22,25)
• InChIKey: MFRVAHJPJYFTPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(azepane-1-carbonyl)phenyl]-2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carboxamide
• IUPAC传统名: N-[2-(azepane-1-carbonyl)phenyl]-6,6-dimethyl-4-oxo-5H-pyran-2-carboxamide
• 别名: N-[2-(azepan-1-ylcarbonyl)phenyl]-2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carboxamide

理论计算性质

JChem

• Acid pKa: 11.435071
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.195603
• LogD (pH = 7.4): 3.1955655
• Log P: 3.1956034
• 摩尔折射率: 105.9661 cm^3
• 极化性: 39.221382 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.82
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 3