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

• ChemBase编号: 611361
• 分子式: C18H23FN2O3
• 平均质量: 334.3852232
• 单一同位素质量: 334.16927083
• SMILES: c1(nc(c(o1)C)CN(CC1(CC1)CO)C)c1c(cc(cc1)OC)F
• Canonical SMILES: OCC1(CC1)CN(Cc1nc(oc1C)c1ccc(cc1F)OC)C
• InChI: InChI=1S/C18H23FN2O3/c1-12-16(9-21(2)10-18(11-22)6-7-18)20-17(24-12)14-5-4-13(23-3)8-15(14)19/h4-5,8,22H,6-7,9-11H2,1-3H3
• InChIKey: UWHQGJCBHLDGCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.071278
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.0038803848
• LogD (pH = 7.4): 1.648796
• Log P: 2.025175
• 摩尔折射率: 99.8336 cm^3
• 极化性: 34.849194 Å^3
• 极化表面积: 58.73 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: 5
• 质子供体: 1
• Log P: 2.16
• LOG S: -2.48
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 7