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

• ChemBase编号: 722303
• 分子式: C18H19N3O
• 平均质量: 293.36296
• 单一同位素质量: 293.15281224
• SMILES: n1c(cc(o1)CN(CCc1ccccc1)C)c1ccncc1
• Canonical SMILES: CN(Cc1onc(c1)c1ccncc1)CCc1ccccc1
• InChI: InChI=1S/C18H19N3O/c1-21(12-9-15-5-3-2-4-6-15)14-17-13-18(20-22-17)16-7-10-19-11-8-16/h2-8,10-11,13H,9,12,14H2,1H3
• InChIKey: WRXPBNXBRLMIKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.034613438
• LogD (pH = 7.4): 1.7590835
• Log P: 3.0277267
• 摩尔折射率: 87.8951 cm^3
• 极化性: 34.821564 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: 2.83
• LOG S: -2.75
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 6