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

• ChemBase编号: 816842
• 分子式: C27H30N4O
• 平均质量: 426.5533
• 单一同位素质量: 426.2419616
• SMILES: c1(c(n(nc1C)C)C)CN(C1CC1)Cc1nc(oc1C)c1ccc(cc1)c1ccccc1
• Canonical SMILES: Cc1oc(nc1CN(C1CC1)Cc1c(C)nn(c1C)C)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C27H30N4O/c1-18-25(19(2)30(4)29-18)16-31(24-14-15-24)17-26-20(3)32-27(28-26)23-12-10-22(11-13-23)21-8-6-5-7-9-21/h5-13,24H,14-17H2,1-4H3
• InChIKey: QNZDZCMSBSFTHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl}-N-[(trimethyl-1H-pyrazol-4-yl)methyl]cyclopropanamine
• IUPAC传统名: N-{[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl}-N-[(trimethylpyrazol-4-yl)methyl]cyclopropanamine
• 别名: N-{[2-(4-biphenylyl)-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3915029
• LogD (pH = 7.4): 4.65044
• Log P: 4.758392
• 摩尔折射率: 150.6438 cm^3
• 极化性: 51.05483 Å^3
• 极化表面积: 47.09 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0
• Log P: 4.54
• LOG S: -5.94
• 极化表面积: 47.09 Å^2