[(3-ethyl-1,2-oxazol-5-yl)methyl](methyl){[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine

• ChemBase编号: 525477
• 分子式: C17H25N3OS
• 平均质量: 319.4649
• 单一同位素质量: 319.17183344
• SMILES: c1(onc(c1)CC)CN(Cc1scc(c1)CN1CCCC1)C
• Canonical SMILES: CCc1noc(c1)CN(Cc1scc(c1)CN1CCCC1)C
• InChI: InChI=1S/C17H25N3OS/c1-3-15-9-16(21-18-15)11-19(2)12-17-8-14(13-22-17)10-20-6-4-5-7-20/h8-9,13H,3-7,10-12H2,1-2H3
• InChIKey: IBRGBDPTYIXKOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-ethyl-1,2-oxazol-5-yl)methyl](methyl){[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine
• IUPAC传统名: [(3-ethyl-1,2-oxazol-5-yl)methyl](methyl){[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine
• 别名: 1-(3-ethylisoxazol-5-yl)-N-methyl-N-{[4-(pyrrolidin-1-ylmethyl)-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): -1.5161805
• LogD (pH = 7.4): 1.4668162
• Log P: 3.0156438
• 摩尔折射率: 92.7248 cm^3
• 极化性: 35.20593 Å^3
• 极化表面积: 32.51 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: 2.35
• LOG S: -2.53
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 7