4-{1-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-4-phenyl-1H-imidazol-5-yl}-2-ethylpyrimidine

• ChemBase编号: 628291
• 分子式: C23H25N5O
• 平均质量: 387.4775
• 单一同位素质量: 387.20591045
• SMILES: c1(c(ncn1CCCc1c(onc1C)C)c1ccccc1)c1nc(ncc1)CC
• Canonical SMILES: CCc1nccc(n1)c1n(CCCc2c(C)noc2C)cnc1c1ccccc1
• InChI: InChI=1S/C23H25N5O/c1-4-21-24-13-12-20(26-21)23-22(18-9-6-5-7-10-18)25-15-28(23)14-8-11-19-16(2)27-29-17(19)3/h5-7,9-10,12-13,15H,4,8,11,14H2,1-3H3
• InChIKey: RSTCPUABXJKEKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-4-phenyl-1H-imidazol-5-yl}-2-ethylpyrimidine
• IUPAC传统名: 4-{3-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-5-phenylimidazol-4-yl}-2-ethylpyrimidine
• 别名: 4-{1-[3-(3,5-dimethylisoxazol-4-yl)propyl]-4-phenyl-1H-imidazol-5-yl}-2-ethylpyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.3881307
• LogD (pH = 7.4): 4.457129
• Log P: 4.458092
• 摩尔折射率: 114.3828 cm^3
• 极化性: 45.36794 Å^3
• 极化表面积: 69.63 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: 5
• 质子供体: 0
• Log P: 4.55
• LOG S: -5.91
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 7