2-methoxy-N-{[1-(pent-2-yn-1-yl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}acetamide

• ChemBase编号: 495830
• 分子式: C14H22N2O2
• 平均质量: 250.33668
• 单一同位素质量: 250.16812795
• SMILES: C1(=CCCN(C1)CC#CCC)CNC(=O)COC
• Canonical SMILES: COCC(=O)NCC1=CCCN(C1)CC#CCC
• InChI: InChI=1S/C14H22N2O2/c1-3-4-5-8-16-9-6-7-13(11-16)10-15-14(17)12-18-2/h7H,3,6,8-12H2,1-2H3,(H,15,17)
• InChIKey: BYYHMUKGKYGWMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-{[1-(pent-2-yn-1-yl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}acetamide
• IUPAC传统名: 2-methoxy-N-{[1-(pent-2-yn-1-yl)-5,6-dihydro-2H-pyridin-3-yl]methyl}acetamide
• 别名: 2-methoxy-N-[(1-pent-2-yn-1-yl-1,2,5,6-tetrahydropyridin-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.34611
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2998134
• LogD (pH = 7.4): 0.3939429
• Log P: 0.8440366
• 摩尔折射率: 74.3861 cm^3
• 极化性: 27.874006 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.01
• LOG S: -1.89
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7