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

• ChemBase编号: 365841
• 分子式: C17H23FN2O3
• 平均质量: 322.3745232
• 单一同位素质量: 322.16927083
• SMILES: n1c(cc(o1)CN(Cc1c(cc(c(c1)OC)OC)F)C)C(C)C
• Canonical SMILES: COc1cc(F)c(cc1OC)CN(Cc1onc(c1)C(C)C)C
• InChI: InChI=1S/C17H23FN2O3/c1-11(2)15-7-13(23-19-15)10-20(3)9-12-6-16(21-4)17(22-5)8-14(12)18/h6-8,11H,9-10H2,1-5H3
• InChIKey: ZNOCCNTXXBWMFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-fluoro-4,5-dimethoxyphenyl)methyl](methyl){[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}amine
• IUPAC传统名: [(2-fluoro-4,5-dimethoxyphenyl)methyl][(3-isopropyl-1,2-oxazol-5-yl)methyl]methylamine
• 别名: (2-fluoro-4,5-dimethoxybenzyl)[(3-isopropylisoxazol-5-yl)methyl]methylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.229974
• LogD (pH = 7.4): 3.089818
• Log P: 3.1259139
• 摩尔折射率: 87.4685 cm^3
• 极化性: 33.12011 Å^3
• 极化表面积: 47.73 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: 0
• Log P: 2.96
• LOG S: -3.07
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 7