N-{[1-(dimethylamino)cyclohexyl]methyl}-6-methyl-4-oxo-4H-pyran-2-carboxamide

• ChemBase编号: 771965
• 分子式: C16H24N2O3
• 平均质量: 292.37336
• 单一同位素质量: 292.17869264
• SMILES: c1(cc(=O)cc(o1)C)C(=O)NCC1(N(C)C)CCCCC1
• Canonical SMILES: CN(C1(CCCCC1)CNC(=O)c1oc(C)cc(=O)c1)C
• InChI: InChI=1S/C16H24N2O3/c1-12-9-13(19)10-14(21-12)15(20)17-11-16(18(2)3)7-5-4-6-8-16/h9-10H,4-8,11H2,1-3H3,(H,17,20)
• InChIKey: OIAHCDVOZYLNOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(dimethylamino)cyclohexyl]methyl}-6-methyl-4-oxo-4H-pyran-2-carboxamide
• IUPAC传统名: N-{[1-(dimethylamino)cyclohexyl]methyl}-6-methyl-4-oxopyran-2-carboxamide
• 别名: N-{[1-(dimethylamino)cyclohexyl]methyl}-6-methyl-4-oxo-4H-pyran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.044122
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4988859
• LogD (pH = 7.4): 0.18139814
• Log P: 1.579296
• 摩尔折射率: 84.7017 cm^3
• 极化性: 31.763222 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.92
• LOG S: -2.12
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 4