[(5-cyclopropyl-1,2-oxazol-3-yl)methyl](methyl){[5-(oxolan-2-yl)thiophen-2-yl]methyl}amine

• ChemBase编号: 777540
• 分子式: C17H22N2O2S
• 平均质量: 318.43378
• 单一同位素质量: 318.14019895
• SMILES: c1(cc(no1)CN(Cc1sc(cc1)C1OCCC1)C)C1CC1
• Canonical SMILES: CN(Cc1ccc(s1)C1CCCO1)Cc1noc(c1)C1CC1
• InChI: InChI=1S/C17H22N2O2S/c1-19(10-13-9-16(21-18-13)12-4-5-12)11-14-6-7-17(22-14)15-3-2-8-20-15/h6-7,9,12,15H,2-5,8,10-11H2,1H3
• InChIKey: ODRZLRVUDUBFLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-cyclopropyl-1,2-oxazol-3-yl)methyl](methyl){[5-(oxolan-2-yl)thiophen-2-yl]methyl}amine
• IUPAC传统名: [(5-cyclopropyl-1,2-oxazol-3-yl)methyl](methyl){[5-(oxolan-2-yl)thiophen-2-yl]methyl}amine
• 别名: 1-(5-cyclopropylisoxazol-3-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): 1.9702756
• LogD (pH = 7.4): 3.032231
• Log P: 3.0951257
• 摩尔折射率: 87.9285 cm^3
• 极化性: 33.66141 Å^3
• 极化表面积: 38.5 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: 2.4
• LOG S: -2.56
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 6