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

• ChemBase编号: 789177
• 分子式: C25H28N2O3
• 平均质量: 404.50142
• 单一同位素质量: 404.20999277
• SMILES: C(=O)(c1c(OC)cccc1)N(Cc1ccc(OCC(C)C)cc1)Cc1ccncc1
• Canonical SMILES: COc1ccccc1C(=O)N(Cc1ccncc1)Cc1ccc(cc1)OCC(C)C
• InChI: InChI=1S/C25H28N2O3/c1-19(2)18-30-22-10-8-20(9-11-22)16-27(17-21-12-14-26-15-13-21)25(28)23-6-4-5-7-24(23)29-3/h4-15,19H,16-18H2,1-3H3
• InChIKey: WQBJWIXKPBAVMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.3218756
• LogD (pH = 7.4): 4.429853
• Log P: 4.431473
• 摩尔折射率: 118.6687 cm^3
• 极化性: 45.69241 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.04
• LOG S: -5.08
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7