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

• ChemBase编号: 707965
• 分子式: C18H24N2O2
• 平均质量: 300.39536
• 单一同位素质量: 300.18377802
• SMILES: c1(nc(c(o1)C)CN(CC1(CC1)CO)C)c1c(C)cccc1
• Canonical SMILES: OCC1(CC1)CN(Cc1nc(oc1C)c1ccccc1C)C
• InChI: InChI=1S/C18H24N2O2/c1-13-6-4-5-7-15(13)17-19-16(14(2)22-17)10-20(3)11-18(12-21)8-9-18/h4-7,21H,8-12H2,1-3H3
• InChIKey: WKDOLYZJDXQCGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[methyl({[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl})amino]methyl}cyclopropyl)methanol
• IUPAC传统名: (1-{[methyl({[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl})amino]methyl}cyclopropyl)methanol
• 别名: {1-[(methyl{[5-methyl-2-(2-methylphenyl)-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): 0.5062958
• LogD (pH = 7.4): 2.1660583
• Log P: 2.5535657
• 摩尔折射率: 98.1952 cm^3
• 极化性: 34.42176 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: 2.77
• LOG S: -2.75
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 6