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

• ChemBase编号: 673522
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 355.13544793
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)N(Cc1cscc1)C
• Canonical SMILES: CN(Cc1onc(c1)C(=O)N(Cc1cscc1)C)Cc1ccccc1
• InChI: InChI=1S/C19H21N3O2S/c1-21(11-15-6-4-3-5-7-15)13-17-10-18(20-24-17)19(23)22(2)12-16-8-9-25-14-16/h3-10,14H,11-13H2,1-2H3
• InChIKey: KDAKYRKZMQDRIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5488755
• LogD (pH = 7.4): 2.950074
• Log P: 3.11242
• 摩尔折射率: 100.751 cm^3
• 极化性: 37.72323 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 1.38
• LOG S: -2.97
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 7