methyl[3-(1-methyl-1H-imidazol-2-yl)propyl]{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}amine

• ChemBase编号: 833770
• 分子式: C17H22N4OS
• 平均质量: 330.44778
• 单一同位素质量: 330.15143234
• SMILES: n1c(oc(c1CN(CCCc1n(ccn1)C)C)C)c1sccc1
• Canonical SMILES: CN(Cc1nc(oc1C)c1cccs1)CCCc1nccn1C
• InChI: InChI=1S/C17H22N4OS/c1-13-14(19-17(22-13)15-6-5-11-23-15)12-20(2)9-4-7-16-18-8-10-21(16)3/h5-6,8,10-11H,4,7,9,12H2,1-3H3
• InChIKey: ZMSDPWQWSBQPDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[3-(1-methyl-1H-imidazol-2-yl)propyl]{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}amine
• IUPAC传统名: methyl({[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl})[3-(1-methylimidazol-2-yl)propyl]amine
• 别名: N-methyl-3-(1-methyl-1H-imidazol-2-yl)-N-{[5-methyl-2-(2-thienyl)-1,3-oxazol-4-yl]methyl}propan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.88358486
• LogD (pH = 7.4): 1.492887
• Log P: 2.368005
• 摩尔折射率: 103.1746 cm^3
• 极化性: 35.84626 Å^3
• 极化表面积: 47.09 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: 2.36
• LOG S: -2.62
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 7