methyl(1,2-oxazol-3-ylmethyl){[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}amine

• ChemBase编号: 596338
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: c1(c(c2cc(c(c(c2)OC)OC)OC)n[nH]c1)CN(Cc1nocc1)C
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1n[nH]cc1CN(Cc1nocc1)C
• InChI: InChI=1S/C18H22N4O4/c1-22(11-14-5-6-26-21-14)10-13-9-19-20-17(13)12-7-15(23-2)18(25-4)16(8-12)24-3/h5-9H,10-11H2,1-4H3,(H,19,20)
• InChIKey: FNNVNZUFEHOENV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.443786
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6872274
• LogD (pH = 7.4): 1.8634475
• Log P: 1.9493788
• 摩尔折射率: 97.9743 cm^3
• 极化性: 38.265083 Å^3
• 极化表面积: 85.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.88
• LOG S: -1.27
• 极化表面积: 85.64 Å^2
• 可自由旋转的化学键: 5