N-cyclopropyl-N-[(4-ethoxyphenyl)methyl]-2-[methyl(pyridin-3-ylmethyl)amino]acetamide

• ChemBase编号: 499260
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: C(=O)(N(C1CC1)Cc1ccc(cc1)OCC)CN(Cc1cnccc1)C
• Canonical SMILES: CCOc1ccc(cc1)CN(C(=O)CN(Cc1cccnc1)C)C1CC1
• InChI: InChI=1S/C21H27N3O2/c1-3-26-20-10-6-17(7-11-20)15-24(19-8-9-19)21(25)16-23(2)14-18-5-4-12-22-13-18/h4-7,10-13,19H,3,8-9,14-16H2,1-2H3
• InChIKey: OXDQGYPWSZFEGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(4-ethoxyphenyl)methyl]-2-[methyl(pyridin-3-ylmethyl)amino]acetamide
• IUPAC传统名: N-cyclopropyl-N-[(4-ethoxyphenyl)methyl]-2-[methyl(pyridin-3-ylmethyl)amino]acetamide
• 别名: N-cyclopropyl-N-(4-ethoxybenzyl)-2-[methyl(pyridin-3-ylmethyl)amino]acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9478951
• LogD (pH = 7.4): 2.1196942
• Log P: 2.2045374
• 摩尔折射率: 103.1796 cm^3
• 极化性: 40.118362 Å^3
• 极化表面积: 45.67 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: 2.61
• LOG S: -2.71
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 9