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

• ChemBase编号: 744294
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: n1c(occ1CN(Cc1cc(no1)c1cnccc1)C)C(C)C
• Canonical SMILES: CN(Cc1onc(c1)c1cccnc1)Cc1coc(n1)C(C)C
• InChI: InChI=1S/C17H20N4O2/c1-12(2)17-19-14(11-22-17)9-21(3)10-15-7-16(20-23-15)13-5-4-6-18-8-13/h4-8,11-12H,9-10H2,1-3H3
• InChIKey: MFXQSWUMUFJYML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}){[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}amine
• IUPAC传统名: [(2-isopropyl-1,3-oxazol-4-yl)methyl](methyl){[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}amine
• 别名: 1-(2-isopropyl-1,3-oxazol-4-yl)-N-methyl-N-[(3-pyridin-3-ylisoxazol-5-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3879483
• LogD (pH = 7.4): 2.10582
• Log P: 2.1290157
• 摩尔折射率: 86.9694 cm^3
• 极化性: 34.43184 Å^3
• 极化表面积: 68.19 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: 6
• 质子供体: 0
• Log P: 0.85
• LOG S: -1.2
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 6