N-(2-methylphenyl)-3-({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}formamido)propanamide

• ChemBase编号: 827874
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: C(=O)(c1cc(OCC(=C)C)ccc1)NCCC(=O)Nc1c(C)cccc1
• Canonical SMILES: CC(=C)COc1cccc(c1)C(=O)NCCC(=O)Nc1ccccc1C
• InChI: InChI=1S/C21H24N2O3/c1-15(2)14-26-18-9-6-8-17(13-18)21(25)22-12-11-20(24)23-19-10-5-4-7-16(19)3/h4-10,13H,1,11-12,14H2,2-3H3,(H,22,25)(H,23,24)
• InChIKey: CGHKDTAGHYVKIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methylphenyl)-3-({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}formamido)propanamide
• IUPAC传统名: N-(2-methylphenyl)-3-({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}formamido)propanamide
• 别名: N-{3-[(2-methylphenyl)amino]-3-oxopropyl}-3-[(2-methylprop-2-en-1-yl)oxy]benzamide

理论计算性质

JChem

• Acid pKa: 14.121686
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5272212
• LogD (pH = 7.4): 3.5272212
• Log P: 3.5272214
• 摩尔折射率: 104.0435 cm^3
• 极化性: 39.040268 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.42
• LOG S: -4.69
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 8