methyl(2-phenylethyl){[3-(thiomorpholine-4-carbonyl)-1,2-oxazol-5-yl]methyl}amine

• ChemBase编号: 426836
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: c1(noc(c1)CN(CCc1ccccc1)C)C(=O)N1CCSCC1
• Canonical SMILES: CN(Cc1onc(c1)C(=O)N1CCSCC1)CCc1ccccc1
• InChI: InChI=1S/C18H23N3O2S/c1-20(8-7-15-5-3-2-4-6-15)14-16-13-17(19-23-16)18(22)21-9-11-24-12-10-21/h2-6,13H,7-12,14H2,1H3
• InChIKey: SNDTVIXMQRBWND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(2-phenylethyl){[3-(thiomorpholine-4-carbonyl)-1,2-oxazol-5-yl]methyl}amine
• IUPAC传统名: methyl(2-phenylethyl){[3-(thiomorpholine-4-carbonyl)-1,2-oxazol-5-yl]methyl}amine
• 别名: N-methyl-2-phenyl-N-{[3-(4-thiomorpholinylcarbonyl)-5-isoxazolyl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.009921998
• LogD (pH = 7.4): 1.733463
• Log P: 2.257325
• 摩尔折射率: 99.1477 cm^3
• 极化性: 37.262314 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.94
• LOG S: -3.38
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6