N-ethyl-3-{[(4-methylphenyl)methyl]amino}-N-(pyridin-4-ylmethyl)benzamide

• ChemBase编号: 848610
• 分子式: C23H25N3O
• 平均质量: 359.4641
• 单一同位素质量: 359.19976244
• SMILES: C(=O)(N(Cc1ccncc1)CC)c1cc(NCc2ccc(cc2)C)ccc1
• Canonical SMILES: CCN(C(=O)c1cccc(c1)NCc1ccc(cc1)C)Cc1ccncc1
• InChI: InChI=1S/C23H25N3O/c1-3-26(17-20-11-13-24-14-12-20)23(27)21-5-4-6-22(15-21)25-16-19-9-7-18(2)8-10-19/h4-15,25H,3,16-17H2,1-2H3
• InChIKey: WNCMNCKLIRDXJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3-{[(4-methylphenyl)methyl]amino}-N-(pyridin-4-ylmethyl)benzamide
• IUPAC传统名: N-ethyl-3-{[(4-methylphenyl)methyl]amino}-N-(pyridin-4-ylmethyl)benzamide
• 别名: N-ethyl-3-[(4-methylbenzyl)amino]-N-(pyridin-4-ylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7341084
• LogD (pH = 7.4): 3.843877
• Log P: 3.8455195
• 摩尔折射率: 111.9817 cm^3
• 极化性: 41.73812 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.82
• LOG S: -3.79
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7