N-[3-(cyclohexyloxy)-2-hydroxypropyl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 485481
• 分子式: C17H26N2O4
• 平均质量: 322.39934
• 单一同位素质量: 322.18925732
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCC(COC1CCCCC1)O
• Canonical SMILES: OC(COC1CCCCC1)CNC(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C17H26N2O4/c1-11-8-12(2)19-17(22)15(11)16(21)18-9-13(20)10-23-14-6-4-3-5-7-14/h8,13-14,20H,3-7,9-10H2,1-2H3,(H,18,21)(H,19,22)
• InChIKey: HYGPKEMXOLMTCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(cyclohexyloxy)-2-hydroxypropyl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[3-(cyclohexyloxy)-2-hydroxypropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-[3-(cyclohexyloxy)-2-hydroxypropyl]-4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.034511
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.5882312
• LogD (pH = 7.4): 0.5881432
• Log P: 0.5882325
• 摩尔折射率: 88.9598 cm^3
• 极化性: 33.8591 Å^3
• 极化表面积: 87.66 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: 3
• Log P: 1.12
• LOG S: -2.51
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 6