4-(4-ethoxy-3-methylphenyl)-N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]-4-oxobutanamide

• ChemBase编号: 366550
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: c1([C@@H](NC(=O)CCC(=O)c2cc(c(cc2)OCC)C)C)ncccc1C
• Canonical SMILES: CCOc1ccc(cc1C)C(=O)CCC(=O)N[C@H](c1ncccc1C)C
• InChI: InChI=1S/C21H26N2O3/c1-5-26-19-10-8-17(13-15(19)3)18(24)9-11-20(25)23-16(4)21-14(2)7-6-12-22-21/h6-8,10,12-13,16H,5,9,11H2,1-4H3,(H,23,25)/t16-/m0/s1
• InChIKey: SKEKIWBMAZJUDS-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-ethoxy-3-methylphenyl)-N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]-4-oxobutanamide
• IUPAC传统名: 4-(4-ethoxy-3-methylphenyl)-N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]-4-oxobutanamide
• 别名: 4-(4-ethoxy-3-methylphenyl)-N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 13.417507
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1075268
• LogD (pH = 7.4): 3.1548645
• Log P: 3.155506
• 摩尔折射率: 101.7946 cm^3
• 极化性: 39.218063 Å^3
• 极化表面积: 68.29 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: 4
• 质子供体: 1
• Log P: 3.21
• LOG S: -3.23
• 极化表面积: 68.29 Å^2
• 可自由旋转的化学键: 8