[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]({[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl})amine

• ChemBase编号: 835714
• 分子式: C17H21N3OS
• 平均质量: 315.43314
• 单一同位素质量: 315.14053331
• SMILES: c1(ncc(s1)CNCC1ON=C(C1)CC)c1c(C)cccc1
• Canonical SMILES: CCC1=NOC(C1)CNCc1cnc(s1)c1ccccc1C
• InChI: InChI=1S/C17H21N3OS/c1-3-13-8-14(21-20-13)9-18-10-15-11-19-17(22-15)16-7-5-4-6-12(16)2/h4-7,11,14,18H,3,8-10H2,1-2H3
• InChIKey: JAUMMOKSRNCGFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]({[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl})amine
• IUPAC传统名: [(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]({[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl})amine
• 别名: 1-(3-ethyl-4,5-dihydroisoxazol-5-yl)-N-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.435726
• LogD (pH = 7.4): 3.169878
• Log P: 3.8818586
• 摩尔折射率: 99.4085 cm^3
• 极化性: 35.249424 Å^3
• 极化表面积: 46.51 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: 1
• Log P: 2.92
• LOG S: -4.0
• 极化表面积: 46.51 Å^2
• 可自由旋转的化学键: 6