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

• ChemBase编号: 672200
• 分子式: C25H28N4O
• 平均质量: 400.51602
• 单一同位素质量: 400.22631154
• SMILES: c1(c(n(nc1C)C)C)CN(C1CC1)Cc1nc(oc1C)c1c2c(ccc1)cccc2
• Canonical SMILES: Cc1oc(nc1CN(C1CC1)Cc1c(C)nn(c1C)C)c1cccc2c1cccc2
• InChI: InChI=1S/C25H28N4O/c1-16-23(17(2)28(4)27-16)14-29(20-12-13-20)15-24-18(3)30-25(26-24)22-11-7-9-19-8-5-6-10-21(19)22/h5-11,20H,12-15H2,1-4H3
• InChIKey: BOPLNMFAWBFQBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-methyl-2-(naphthalen-1-yl)-1,3-oxazol-4-yl]methyl}-N-[(trimethyl-1H-pyrazol-4-yl)methyl]cyclopropanamine
• IUPAC传统名: N-{[5-methyl-2-(naphthalen-1-yl)-1,3-oxazol-4-yl]methyl}-N-[(trimethylpyrazol-4-yl)methyl]cyclopropanamine
• 别名: N-{[5-methyl-2-(1-naphthyl)-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): 2.738603
• LogD (pH = 7.4): 3.9938097
• Log P: 4.100643
• 摩尔折射率: 141.9578 cm^3
• 极化性: 47.601215 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: 3.82
• LOG S: -4.91
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 6