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

• ChemBase编号: 477421
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)N(CC(C)(C)C)CC
• Canonical SMILES: CCN(C(=O)c1noc(c1)CN(Cc1ccccc1)C)CC(C)(C)C
• InChI: InChI=1S/C20H29N3O2/c1-6-23(15-20(2,3)4)19(24)18-12-17(25-21-18)14-22(5)13-16-10-8-7-9-11-16/h7-12H,6,13-15H2,1-5H3
• InChIKey: VZTXUIWCXFXCNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0230515
• LogD (pH = 7.4): 3.424264
• Log P: 3.586617
• 摩尔折射率: 101.9235 cm^3
• 极化性: 38.682663 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: 2.22
• LOG S: -3.6
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 8