5-{[benzyl(methyl)amino]methyl}-N-methyl-N-[2-(methylamino)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 352808
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)N(CCNC)C
• Canonical SMILES: CNCCN(C(=O)c1noc(c1)CN(Cc1ccccc1)C)C
• InChI: InChI=1S/C17H24N4O2/c1-18-9-10-21(3)17(22)16-11-15(23-19-16)13-20(2)12-14-7-5-4-6-8-14/h4-8,11,18H,9-10,12-13H2,1-3H3
• InChIKey: RSCWPMYDYJZWSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[benzyl(methyl)amino]methyl}-N-methyl-N-[2-(methylamino)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-{[benzyl(methyl)amino]methyl}-N-methyl-N-[2-(methylamino)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-{[benzyl(methyl)amino]methyl}-N-methyl-N-[2-(methylamino)ethyl]isoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.5013192
• LogD (pH = 7.4): -1.0490919
• Log P: 1.2431016
• 摩尔折射率: 91.757 cm^3
• 极化性: 34.68578 Å^3
• 极化表面积: 61.61 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: 5
• 质子供体: 1
• Log P: -0.41
• LOG S: -2.47
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 8