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

• ChemBase编号: 601729
• 分子式: C25H28N2O2
• 平均质量: 388.50202
• 单一同位素质量: 388.21507815
• SMILES: N(C(=O)c1ccc(cc1)C)(Cc1ccc(OCC(C)C)cc1)Cc1ccncc1
• Canonical SMILES: CC(COc1ccc(cc1)CN(C(=O)c1ccc(cc1)C)Cc1ccncc1)C
• InChI: InChI=1S/C25H28N2O2/c1-19(2)18-29-24-10-6-21(7-11-24)16-27(17-22-12-14-26-15-13-22)25(28)23-8-4-20(3)5-9-23/h4-15,19H,16-18H2,1-3H3
• InChIKey: UHEGFTGSCFGSLT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.992968
• LogD (pH = 7.4): 5.100946
• Log P: 5.1025653
• 摩尔折射率: 117.2467 cm^3
• 极化性: 44.95297 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: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.32
• LOG S: -5.77
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7