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

• ChemBase编号: 316930
• 分子式: C20H26N2O2
• 平均质量: 326.43264
• 单一同位素质量: 326.19942808
• SMILES: N(C(=O)CC)(Cc1ccc(OCC(C)C)cc1)Cc1ccncc1
• Canonical SMILES: CCC(=O)N(Cc1ccncc1)Cc1ccc(cc1)OCC(C)C
• InChI: InChI=1S/C20H26N2O2/c1-4-20(23)22(14-18-9-11-21-12-10-18)13-17-5-7-19(8-6-17)24-15-16(2)3/h5-12,16H,4,13-15H2,1-3H3
• InChIKey: MVTBSQQJSUSLHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.325905
• LogD (pH = 7.4): 3.4338858
• Log P: 3.4355054
• 摩尔折射率: 96.1619 cm^3
• 极化性: 37.481632 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.94
• LOG S: -3.68
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6