[(dimethyl-1,2-oxazol-4-yl)methyl](methyl){[5-(oxolan-2-yl)thiophen-2-yl]methyl}amine

• ChemBase编号: 791061
• 分子式: C16H22N2O2S
• 平均质量: 306.42308
• 单一同位素质量: 306.14019895
• SMILES: c1(c(onc1C)C)CN(Cc1sc(cc1)C1OCCC1)C
• Canonical SMILES: CN(Cc1c(C)noc1C)Cc1ccc(s1)C1CCCO1
• InChI: InChI=1S/C16H22N2O2S/c1-11-14(12(2)20-17-11)10-18(3)9-13-6-7-16(21-13)15-5-4-8-19-15/h6-7,15H,4-5,8-10H2,1-3H3
• InChIKey: BKJJHPKEGIFRKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(dimethyl-1,2-oxazol-4-yl)methyl](methyl){[5-(oxolan-2-yl)thiophen-2-yl]methyl}amine
• IUPAC传统名: [(dimethyl-1,2-oxazol-4-yl)methyl](methyl){[5-(oxolan-2-yl)thiophen-2-yl]methyl}amine
• 别名: 1-(3,5-dimethylisoxazol-4-yl)-N-methyl-N-{[5-(tetrahydrofuran-2-yl)-2-thienyl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7097474
• LogD (pH = 7.4): 2.3553977
• Log P: 2.7212546
• 摩尔折射率: 85.8488 cm^3
• 极化性: 32.46843 Å^3
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.27
• LOG S: -2.37
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 5