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

• ChemBase编号: 375736
• 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(oc1C)c1cc(c(cc1)F)OC
• Canonical SMILES: COc1cc(ccc1F)c1nc(c(o1)C)CN(C1CC1)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C22H27FN4O2/c1-13-18(14(2)26(4)25-13)11-27(17-7-8-17)12-20-15(3)29-22(24-20)16-6-9-19(23)21(10-16)28-5/h6,9-10,17H,7-8,11-12H2,1-5H3
• InChIKey: PTRQUBYODVGGIN-UHFFFAOYSA-N

名称和登记号

名称

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

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.730162
• LogD (pH = 7.4): 2.9884431
• Log P: 3.0961974
• 摩尔折射率: 132.1872 cm^3
• 极化性: 42.215298 Å^3
• 极化表面积: 56.32 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 0
• Log P: 2.69
• LOG S: -4.14
• 极化表面积: 56.32 Å^2