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

• ChemBase编号: 523257
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: n1c(c(oc1c1cc(Oc2ccccc2)ccc1)C)CN(CCNC)C
• Canonical SMILES: CNCCN(Cc1nc(oc1C)c1cccc(c1)Oc1ccccc1)C
• InChI: InChI=1S/C21H25N3O2/c1-16-20(15-24(3)13-12-22-2)23-21(25-16)17-8-7-11-19(14-17)26-18-9-5-4-6-10-18/h4-11,14,22H,12-13,15H2,1-3H3
• InChIKey: JPDNZJCNJSHBBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl})[2-(methylamino)ethyl]amine
• IUPAC传统名: methyl({[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl})[2-(methylamino)ethyl]amine
• 别名: N,N'-dimethyl-N-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}ethane-1,2-diamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.0074177017
• LogD (pH = 7.4): 0.8382866
• Log P: 3.298221
• 摩尔折射率: 114.0044 cm^3
• 极化性: 40.960278 Å^3
• 极化表面积: 50.53 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: 5
• 质子供体: 1
• Log P: 4.41
• LOG S: -4.52
• 极化表面积: 50.53 Å^2
• 可自由旋转的化学键: 8