2-({1-[(2-methoxyethyl)(methyl)amino]hex-5-en-2-yl}oxy)-N-methylpyridine-4-carboxamide

• ChemBase编号: 571597
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: C(=O)(c1cc(ncc1)OC(CN(CCOC)C)CCC=C)NC
• Canonical SMILES: C=CCCC(Oc1nccc(c1)C(=O)NC)CN(CCOC)C
• InChI: InChI=1S/C17H27N3O3/c1-5-6-7-15(13-20(3)10-11-22-4)23-16-12-14(8-9-19-16)17(21)18-2/h5,8-9,12,15H,1,6-7,10-11,13H2,2-4H3,(H,18,21)
• InChIKey: LWXMYQZXMZTJGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({1-[(2-methoxyethyl)(methyl)amino]hex-5-en-2-yl}oxy)-N-methylpyridine-4-carboxamide
• IUPAC传统名: 2-({1-[(2-methoxyethyl)(methyl)amino]hex-5-en-2-yl}oxy)-N-methylpyridine-4-carboxamide
• 别名: 2-[(1-{[(2-methoxyethyl)(methyl)amino]methyl}pent-4-en-1-yl)oxy]-N-methylisonicotinamide

理论计算性质

JChem

• 摩尔折射率: 91.9044 cm^3
• 极化性: 35.180397 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true
• Acid pKa: 13.702791
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1738553
• LogD (pH = 7.4): 0.5624792
• Log P: 1.7625918

Provided by Chembridge

• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 11
• 质子受体: 5
• 质子供体: 1
• Log P: 0.53
• LOG S: -2.0