N-cyclopropyl-N-[(3-ethoxyphenyl)methyl]-2-(pyridin-3-yl)acetamide

• ChemBase编号: 717531
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: C(=O)(N(C1CC1)Cc1cc(OCC)ccc1)Cc1cnccc1
• Canonical SMILES: CCOc1cccc(c1)CN(C(=O)Cc1cccnc1)C1CC1
• InChI: InChI=1S/C19H22N2O2/c1-2-23-18-7-3-5-16(11-18)14-21(17-8-9-17)19(22)12-15-6-4-10-20-13-15/h3-7,10-11,13,17H,2,8-9,12,14H2,1H3
• InChIKey: VPTPFFSUWCZYBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.341872
• LogD (pH = 7.4): 2.4217587
• Log P: 2.4229054
• 摩尔折射率: 89.8599 cm^3
• 极化性: 34.906826 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 1.96
• LOG S: -1.84
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7