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

• ChemBase编号: 671032
• 分子式: C18H25FN2O3
• 平均质量: 336.4011032
• 单一同位素质量: 336.18492089
• SMILES: c1(nc(c(o1)C)CN(C(C)C)CCOC)c1c(cc(cc1)OC)F
• Canonical SMILES: COCCN(C(C)C)Cc1nc(oc1C)c1ccc(cc1F)OC
• InChI: InChI=1S/C18H25FN2O3/c1-12(2)21(8-9-22-4)11-17-13(3)24-18(20-17)15-7-6-14(23-5)10-16(15)19/h6-7,10,12H,8-9,11H2,1-5H3
• InChIKey: ULNGHJVKPCFZKW-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}(2-methoxyethyl)(propan-2-yl)amine
• IUPAC传统名: {[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(isopropyl)(2-methoxyethyl)amine
• 别名: N-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-(2-methoxyethyl)-2-propanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6218521
• LogD (pH = 7.4): 2.3465374
• Log P: 2.8737755
• 摩尔折射率: 101.9297 cm^3
• 极化性: 35.641045 Å^3
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.16
• LOG S: -1.65
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 5