[(5-cyclopropyl-1,2-oxazol-3-yl)methyl][(4-fluoro-3-methoxyphenyl)methyl]methylamine

• ChemBase编号: 620952
• 分子式: C16H19FN2O2
• 平均质量: 290.3326632
• 单一同位素质量: 290.14305608
• SMILES: c1(cc(no1)CN(Cc1cc(c(cc1)F)OC)C)C1CC1
• Canonical SMILES: COc1cc(ccc1F)CN(Cc1noc(c1)C1CC1)C
• InChI: InChI=1S/C16H19FN2O2/c1-19(9-11-3-6-14(17)16(7-11)20-2)10-13-8-15(21-18-13)12-4-5-12/h3,6-8,12H,4-5,9-10H2,1-2H3
• InChIKey: CYLQJVAHCTYAIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-cyclopropyl-1,2-oxazol-3-yl)methyl][(4-fluoro-3-methoxyphenyl)methyl]methylamine
• IUPAC传统名: [(5-cyclopropyl-1,2-oxazol-3-yl)methyl][(4-fluoro-3-methoxyphenyl)methyl]methylamine
• 别名: 1-(5-cyclopropylisoxazol-3-yl)-N-(4-fluoro-3-methoxybenzyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7459168
• LogD (pH = 7.4): 2.6524053
• Log P: 2.6934943
• 摩尔折射率: 79.1558 cm^3
• 极化性: 29.863262 Å^3
• 极化表面积: 38.5 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: 4
• 质子供体: 0
• Log P: 2.68
• LOG S: -2.6
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 6