5-{[benzyl(methyl)amino]methyl}-N-[5-oxo-1-(propan-2-yl)pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 629149
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)NC1CC(=O)N(C1)C(C)C
• Canonical SMILES: CN(Cc1onc(c1)C(=O)NC1CC(=O)N(C1)C(C)C)Cc1ccccc1
• InChI: InChI=1S/C20H26N4O3/c1-14(2)24-12-16(9-19(24)25)21-20(26)18-10-17(27-22-18)13-23(3)11-15-7-5-4-6-8-15/h4-8,10,14,16H,9,11-13H2,1-3H3,(H,21,26)
• InChIKey: GEGSHYQWVANECF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[benzyl(methyl)amino]methyl}-N-[5-oxo-1-(propan-2-yl)pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-{[benzyl(methyl)amino]methyl}-N-(1-isopropyl-5-oxopyrrolidin-3-yl)-1,2-oxazole-3-carboxamide
• 别名: 5-{[benzyl(methyl)amino]methyl}-N-(1-isopropyl-5-oxopyrrolidin-3-yl)isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.316586
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.16355343
• LogD (pH = 7.4): 1.2382265
• Log P: 1.4008596
• 摩尔折射率: 103.4041 cm^3
• 极化性: 39.18159 Å^3
• 极化表面积: 78.68 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: 5
• 质子供体: 1
• Log P: 0.45
• LOG S: -2.29
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 7