N-{[4-(2-methylpropoxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)pent-4-enamide

• ChemBase编号: 691748
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: N(C(=O)CCC=C)(Cc1ccc(OCC(C)C)cc1)Cc1ccncc1
• Canonical SMILES: C=CCCC(=O)N(Cc1ccncc1)Cc1ccc(cc1)OCC(C)C
• InChI: InChI=1S/C22H28N2O2/c1-4-5-6-22(25)24(16-20-11-13-23-14-12-20)15-19-7-9-21(10-8-19)26-17-18(2)3/h4,7-14,18H,1,5-6,15-17H2,2-3H3
• InChIKey: YADWQHMTVZZCDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(2-methylpropoxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)pent-4-enamide
• IUPAC传统名: N-{[4-(2-methylpropoxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)pent-4-enamide
• 别名: N-(4-isobutoxybenzyl)-N-(4-pyridinylmethyl)-4-pentenamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9110544
• LogD (pH = 7.4): 4.0190353
• Log P: 4.0206547
• 摩尔折射率: 105.408 cm^3
• 极化性: 40.93268 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.51
• LOG S: -4.45
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 9