[(4-methoxy-2,3,6-trimethylphenyl)methyl]bis(1,3-oxazol-4-ylmethyl)amine

• ChemBase编号: 323083
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(c(c(c(cc1C)OC)C)C)CN(Cc1ncoc1)Cc1ncoc1
• Canonical SMILES: COc1cc(C)c(c(c1C)C)CN(Cc1ncoc1)Cc1ncoc1
• InChI: InChI=1S/C19H23N3O3/c1-13-5-19(23-4)15(3)14(2)18(13)8-22(6-16-9-24-11-20-16)7-17-10-25-12-21-17/h5,9-12H,6-8H2,1-4H3
• InChIKey: YJIAPHUYEGCMFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-methoxy-2,3,6-trimethylphenyl)methyl]bis(1,3-oxazol-4-ylmethyl)amine
• IUPAC传统名: [(4-methoxy-2,3,6-trimethylphenyl)methyl]bis(1,3-oxazol-4-ylmethyl)amine
• 别名: (4-methoxy-2,3,6-trimethylbenzyl)bis(1,3-oxazol-4-ylmethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6362665
• LogD (pH = 7.4): 2.79054
• Log P: 2.7929082
• 摩尔折射率: 95.7871 cm^3
• 极化性: 36.33573 Å^3
• 极化表面积: 64.53 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: 6
• 质子供体: 0
• Log P: 2.77
• LOG S: -3.05
• 极化表面积: 64.53 Å^2
• 可自由旋转的化学键: 7