N-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-[(trimethyl-1H-pyrazol-4-yl)methyl]cyclopropanamine

• ChemBase编号: 756608
• 分子式: C22H27FN4O2
• 平均质量: 398.4737832
• 单一同位素质量: 398.21180434
• SMILES: c1(c(n(nc1C)C)C)CN(C1CC1)Cc1nc(c2c(cc(cc2)OC)F)oc1C
• Canonical SMILES: COc1ccc(c(c1)F)c1oc(c(n1)CN(C1CC1)Cc1c(C)nn(c1C)C)C
• InChI: InChI=1S/C22H27FN4O2/c1-13-19(14(2)26(4)25-13)11-27(16-6-7-16)12-21-15(3)29-22(24-21)18-9-8-17(28-5)10-20(18)23/h8-10,16H,6-7,11-12H2,1-5H3
• InChIKey: YSLIUMLYELLJCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-[(trimethyl-1H-pyrazol-4-yl)methyl]cyclopropanamine
• IUPAC传统名: N-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-[(trimethylpyrazol-4-yl)methyl]cyclopropanamine
• 别名: N-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]cyclopropanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7461319
• LogD (pH = 7.4): 2.9920828
• Log P: 3.0961974
• 摩尔折射率: 132.1872 cm^3
• 极化性: 42.219776 Å^3
• 极化表面积: 56.32 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: 2.89
• LOG S: -3.94
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 6