methyl({[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl})[1-(1,2-oxazol-3-yl)ethyl]amine

• ChemBase编号: 674115
• 分子式: C23H23N3O2
• 平均质量: 373.44762
• 单一同位素质量: 373.17902699
• SMILES: n1c(c(oc1c1ccc(cc1)c1ccccc1)C)CN(C(c1nocc1)C)C
• Canonical SMILES: CN(C(c1nocc1)C)Cc1nc(oc1C)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C23H23N3O2/c1-16(21-13-14-27-25-21)26(3)15-22-17(2)28-23(24-22)20-11-9-19(10-12-20)18-7-5-4-6-8-18/h4-14,16H,15H2,1-3H3
• InChIKey: RBUOVUPHZPCOBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl})[1-(1,2-oxazol-3-yl)ethyl]amine
• IUPAC传统名: methyl({[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl})[1-(1,2-oxazol-3-yl)ethyl]amine
• 别名: N-{[2-(4-biphenylyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-(3-isoxazolyl)-N-methylethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.0231733
• LogD (pH = 7.4): 4.536122
• Log P: 4.5488176
• 摩尔折射率: 120.2017 cm^3
• 极化性: 43.800873 Å^3
• 极化表面积: 55.3 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: 3.92
• LOG S: -4.25
• 极化表面积: 55.3 Å^2
• 可自由旋转的化学键: 6