3-(4-methoxyphenyl)-3-phenyl-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 439728
• 分子式: C22H22N2O2
• 平均质量: 346.42228
• 单一同位素质量: 346.16812795
• SMILES: C(CC(=O)NCc1cnccc1)(c1ccc(cc1)OC)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)C(c1ccccc1)CC(=O)NCc1cccnc1
• InChI: InChI=1S/C22H22N2O2/c1-26-20-11-9-19(10-12-20)21(18-7-3-2-4-8-18)14-22(25)24-16-17-6-5-13-23-15-17/h2-13,15,21H,14,16H2,1H3,(H,24,25)
• InChIKey: VYSDBVUDKVRFHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxyphenyl)-3-phenyl-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: 3-(4-methoxyphenyl)-3-phenyl-N-(pyridin-3-ylmethyl)propanamide
• 别名: 3-(4-methoxyphenyl)-3-phenyl-N-(3-pyridinylmethyl)propanamide

理论计算性质

JChem

• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.337769
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1697094
• LogD (pH = 7.4): 3.241235
• Log P: 3.2422488
• 摩尔折射率: 102.248 cm^3
• 极化性: 39.720142 Å^3

Provided by Chembridge

• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.73