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

• ChemBase编号: 616309
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: c1(c(n(nc1C)C)C)CN(C1CC1)Cc1nc(oc1C)c1c(C)cccc1
• Canonical SMILES: Cc1oc(nc1CN(C1CC1)Cc1c(C)nn(c1C)C)c1ccccc1C
• InChI: InChI=1S/C22H28N4O/c1-14-8-6-7-9-19(14)22-23-21(17(4)27-22)13-26(18-10-11-18)12-20-15(2)24-25(5)16(20)3/h6-9,18H,10-13H2,1-5H3
• InChIKey: UUIFWRRIYLZGPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}-N-[(trimethyl-1H-pyrazol-4-yl)methyl]cyclopropanamine
• IUPAC传统名: N-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}-N-[(trimethylpyrazol-4-yl)methyl]cyclopropanamine
• 别名: N-{[5-methyl-2-(2-methylphenyl)-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.257092
• LogD (pH = 7.4): 3.5164957
• Log P: 3.624588
• 摩尔折射率: 130.5488 cm^3
• 极化性: 41.807537 Å^3
• 极化表面积: 47.09 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: 2.85
• LOG S: -4.04
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 6