(1-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}pyrrolidin-3-yl)methanamine

• ChemBase编号: 568635
• 分子式: C15H21N3OS
• 平均质量: 291.41174
• 单一同位素质量: 291.14053331
• SMILES: c1(nc(c(o1)C)CN1CC(CC1)CN)c1c(ccs1)C
• Canonical SMILES: NCC1CCN(C1)Cc1nc(oc1C)c1sccc1C
• InChI: InChI=1S/C15H21N3OS/c1-10-4-6-20-14(10)15-17-13(11(2)19-15)9-18-5-3-12(7-16)8-18/h4,6,12H,3,5,7-9,16H2,1-2H3
• InChIKey: RUDQUWCSITUHTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}pyrrolidin-3-yl)methanamine
• IUPAC传统名: (1-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}pyrrolidin-3-yl)methanamine
• 别名: 1-(1-{[5-methyl-2-(3-methyl-2-thienyl)-1,3-oxazol-4-yl]methyl}pyrrolidin-3-yl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.857003
• LogD (pH = 7.4): -1.0294645
• Log P: 1.7216735
• 摩尔折射率: 92.4703 cm^3
• 极化性: 32.147068 Å^3
• 极化表面积: 55.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.86
• LOG S: -1.91
• 极化表面积: 55.29 Å^2
• 可自由旋转的化学键: 4