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

• ChemBase编号: 357568
• 分子式: C17H25N3OS
• 平均质量: 319.4649
• 单一同位素质量: 319.17183344
• SMILES: c1(c(onc1C)C)CN(Cc1sc(cc1)CN1CCCC1)C
• Canonical SMILES: CN(Cc1c(C)noc1C)Cc1ccc(s1)CN1CCCC1
• InChI: InChI=1S/C17H25N3OS/c1-13-17(14(2)21-18-13)12-19(3)10-15-6-7-16(22-15)11-20-8-4-5-9-20/h6-7H,4-5,8-12H2,1-3H3
• InChIKey: HAZKICSXBIIAPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(dimethyl-1,2-oxazol-4-yl)methyl](methyl){[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine
• IUPAC传统名: [(dimethyl-1,2-oxazol-4-yl)methyl](methyl){[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine
• 别名: 1-(3,5-dimethylisoxazol-4-yl)-N-methyl-N-{[5-(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): -2.0838141
• LogD (pH = 7.4): 0.90839404
• Log P: 2.7271075
• 摩尔折射率: 93.1542 cm^3
• 极化性: 35.131096 Å^3
• 极化表面积: 32.51 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: 0
• Log P: 2.28
• LOG S: -2.47
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 6