(1-{[methyl({[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl})amino]methyl}cyclopropyl)methanol

• ChemBase编号: 769519
• 分子式: C16H22N2O2S
• 平均质量: 306.42308
• 单一同位素质量: 306.14019895
• SMILES: c1(nc(c(o1)C)CN(CC1(CC1)CO)C)c1c(ccs1)C
• Canonical SMILES: OCC1(CC1)CN(Cc1nc(oc1C)c1sccc1C)C
• InChI: InChI=1S/C16H22N2O2S/c1-11-4-7-21-14(11)15-17-13(12(2)20-15)8-18(3)9-16(10-19)5-6-16/h4,7,19H,5-6,8-10H2,1-3H3
• InChIKey: GOQINEGZPQOMIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.071278
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.31158316
• LogD (pH = 7.4): 1.9603081
• Log P: 2.3307137
• 摩尔折射率: 95.0851 cm^3
• 极化性: 33.08615 Å^3
• 极化表面积: 49.5 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: 1
• Log P: 2.38
• LOG S: -2.46
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 6