[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]({[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine

• ChemBase编号: 353413
• 分子式: C18H22FN5O2
• 平均质量: 359.3979832
• 单一同位素质量: 359.17575319
• SMILES: c1(nc(c(o1)C)CN(Cc1n(cnn1)CC)C)c1c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)c1oc(c(n1)CN(Cc1nncn1CC)C)C)F
• InChI: InChI=1S/C18H22FN5O2/c1-5-24-11-20-22-17(24)10-23(3)9-16-12(2)26-18(21-16)14-8-13(25-4)6-7-15(14)19/h6-8,11H,5,9-10H2,1-4H3
• InChIKey: NOSCOMNFOKMMHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]({[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine
• IUPAC传统名: [(4-ethyl-1,2,4-triazol-3-yl)methyl]({[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine
• 别名: 1-(4-ethyl-4H-1,2,4-triazol-3-yl)-N-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2843863
• LogD (pH = 7.4): 1.4441016
• Log P: 1.44657
• 摩尔折射率: 108.4747 cm^3
• 极化性: 36.74147 Å^3
• 极化表面积: 69.21 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: 6
• 质子供体: 0
• Log P: 2.46
• LOG S: -2.91
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 7