N-methyl-3-(2-oxo-1,2-dihydropyridin-1-yl)-N-[(4-phenoxyphenyl)methyl]propanamide

• ChemBase编号: 504272
• 分子式: C22H22N2O3
• 平均质量: 362.42168
• 单一同位素质量: 362.16304257
• SMILES: n1(c(=O)cccc1)CCC(=O)N(Cc1ccc(Oc2ccccc2)cc1)C
• Canonical SMILES: CN(C(=O)CCn1ccccc1=O)Cc1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C22H22N2O3/c1-23(21(25)14-16-24-15-6-5-9-22(24)26)17-18-10-12-20(13-11-18)27-19-7-3-2-4-8-19/h2-13,15H,14,16-17H2,1H3
• InChIKey: UABRCBHSEDBPPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(2-oxo-1,2-dihydropyridin-1-yl)-N-[(4-phenoxyphenyl)methyl]propanamide
• IUPAC传统名: N-methyl-3-(2-oxopyridin-1-yl)-N-[(4-phenoxyphenyl)methyl]propanamide
• 别名: N-methyl-3-(2-oxo-1(2H)-pyridinyl)-N-(4-phenoxybenzyl)propanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8207037
• LogD (pH = 7.4): 2.8207037
• Log P: 2.8207037
• 摩尔折射率: 106.195 cm^3
• 极化性: 40.27392 Å^3
• 极化表面积: 49.85 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: 2.92
• LOG S: -4.34
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 7