methyl(1,2-oxazol-5-ylmethyl)[(2,3,4-trimethoxyphenyl)methyl]amine

• ChemBase编号: 729338
• 分子式: C15H20N2O4
• 平均质量: 292.3303
• 单一同位素质量: 292.14230713
• SMILES: c1(c(c(CN(Cc2oncc2)C)ccc1OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)CN(Cc1ccno1)C
• InChI: InChI=1S/C15H20N2O4/c1-17(10-12-7-8-16-21-12)9-11-5-6-13(18-2)15(20-4)14(11)19-3/h5-8H,9-10H2,1-4H3
• InChIKey: UAOOEQAMYVACRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(1,2-oxazol-5-ylmethyl)[(2,3,4-trimethoxyphenyl)methyl]amine
• IUPAC传统名: methyl(1,2-oxazol-5-ylmethyl)[(2,3,4-trimethoxyphenyl)methyl]amine
• 别名: (5-isoxazolylmethyl)methyl(2,3,4-trimethoxybenzyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.28547066
• LogD (pH = 7.4): 1.3816118
• Log P: 1.4506484
• 摩尔折射率: 79.9224 cm^3
• 极化性: 30.526873 Å^3
• 极化表面积: 56.96 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: 1.02
• LOG S: -0.46
• 极化表面积: 56.96 Å^2
• 可自由旋转的化学键: 4