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

• ChemBase编号: 402283
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)N(CC)CCC
• Canonical SMILES: CCCN(C(=O)c1noc(c1)CN(Cc1ccccc1)C)CC
• InChI: InChI=1S/C18H25N3O2/c1-4-11-21(5-2)18(22)17-12-16(23-19-17)14-20(3)13-15-9-7-6-8-10-15/h6-10,12H,4-5,11,13-14H2,1-3H3
• InChIKey: LXYXQZUWQFCFTJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2800683
• LogD (pH = 7.4): 2.6812873
• Log P: 2.8436432
• 摩尔折射率: 93.0538 cm^3
• 极化性: 34.999054 Å^3
• 极化表面积: 49.58 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: 0
• Log P: 1.52
• LOG S: -2.8
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 8