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

• ChemBase编号: 583484
• 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(CC1OCCC1)C)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)c1nc(c(o1)C)CN(CC1CCCO1)C
• InChI: InChI=1S/C18H23FN2O3/c1-12-17(11-21(2)10-14-5-4-8-23-14)20-18(24-12)15-7-6-13(22-3)9-16(15)19/h6-7,9,14H,4-5,8,10-11H2,1-3H3
• InChIKey: WPJJLMMUUNBKNC-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)(oxolan-2-ylmethyl)amine
• IUPAC传统名: {[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)(oxolan-2-ylmethyl)amine
• 别名: 1-[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]-N-methyl-N-(tetrahydrofuran-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.76108015
• LogD (pH = 7.4): 2.309124
• Log P: 2.565957
• 摩尔折射率: 99.9735 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: 2.49
• LOG S: -2.76
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 6