5-{[benzyl(methyl)amino]methyl}-N-[2-(morpholin-4-yl)propyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 708449
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)NCC(N1CCOCC1)C
• Canonical SMILES: CC(N1CCOCC1)CNC(=O)c1noc(c1)CN(Cc1ccccc1)C
• InChI: InChI=1S/C20H28N4O3/c1-16(24-8-10-26-11-9-24)13-21-20(25)19-12-18(27-22-19)15-23(2)14-17-6-4-3-5-7-17/h3-7,12,16H,8-11,13-15H2,1-2H3,(H,21,25)
• InChIKey: HXPPXYXTEPYSIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[benzyl(methyl)amino]methyl}-N-[2-(morpholin-4-yl)propyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-{[benzyl(methyl)amino]methyl}-N-[2-(morpholin-4-yl)propyl]-1,2-oxazole-3-carboxamide
• 别名: 5-{[benzyl(methyl)amino]methyl}-N-(2-morpholin-4-ylpropyl)isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.198228
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5479951
• LogD (pH = 7.4): 1.422186
• Log P: 1.600548
• 摩尔折射率: 105.6483 cm^3
• 极化性: 40.181362 Å^3
• 极化表面积: 70.84 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: 6
• 质子供体: 1
• Log P: -0.08
• LOG S: -3.16
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 8