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

• ChemBase编号: 410761
• 分子式: C19H21N3O
• 平均质量: 307.38954
• 单一同位素质量: 307.16846231
• SMILES: n1c(cc(o1)CN(CC(c1ccccc1)C)C)c1cnccc1
• Canonical SMILES: CN(CC(c1ccccc1)C)Cc1onc(c1)c1cccnc1
• InChI: InChI=1S/C19H21N3O/c1-15(16-7-4-3-5-8-16)13-22(2)14-18-11-19(21-23-18)17-9-6-10-20-12-17/h3-12,15H,13-14H2,1-2H3
• InChIKey: QMMNRMFUYZVPGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(2-phenylpropyl){[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}amine
• IUPAC传统名: methyl(2-phenylpropyl){[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}amine
• 别名: N-methyl-2-phenyl-N-{[3-(3-pyridinyl)-5-isoxazolyl]methyl}-1-propanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.21058582
• LogD (pH = 7.4): 1.8490539
• Log P: 3.3926995
• 摩尔折射率: 92.3667 cm^3
• 极化性: 36.6694 Å^3
• 极化表面积: 42.16 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: 4
• 质子供体: 0
• Log P: 2.6
• LOG S: -2.65
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 6