{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)[(3-methyloxetan-3-yl)methyl]amine

• ChemBase编号: 439232
• 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(COC1)C)C)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)c1nc(c(o1)C)CN(CC1(C)COC1)C
• InChI: InChI=1S/C18H23FN2O3/c1-12-16(8-21(3)9-18(2)10-23-11-18)20-17(24-12)14-6-5-13(22-4)7-15(14)19/h5-7H,8-11H2,1-4H3
• InChIKey: AECRHNNLTYIHRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)[(3-methyloxetan-3-yl)methyl]amine
• IUPAC传统名: {[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)[(3-methyloxetan-3-yl)methyl]amine
• 别名: 1-[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]-N-methyl-N-[(3-methyloxetan-3-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.071198545
• LogD (pH = 7.4): 1.8069458
• Log P: 2.3698335
• 摩尔折射率: 99.9004 cm^3
• 极化性: 34.920025 Å^3
• 极化表面积: 47.73 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: 5
• 质子供体: 0
• Log P: 2.53
• LOG S: -2.79
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 6