methyl[(3-phenyl-1,2-oxazol-5-yl)methyl](pyridin-4-ylmethyl)amine

• ChemBase编号: 559514
• 分子式: C17H17N3O
• 平均质量: 279.33638
• 单一同位素质量: 279.13716218
• SMILES: n1c(cc(o1)CN(Cc1ccncc1)C)c1ccccc1
• Canonical SMILES: CN(Cc1ccncc1)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C17H17N3O/c1-20(12-14-7-9-18-10-8-14)13-16-11-17(19-21-16)15-5-3-2-4-6-15/h2-11H,12-13H2,1H3
• InChIKey: AYZNYCPBYYIPJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(3-phenyl-1,2-oxazol-5-yl)methyl](pyridin-4-ylmethyl)amine
• IUPAC传统名: methyl[(3-phenyl-1,2-oxazol-5-yl)methyl](pyridin-4-ylmethyl)amine
• 别名: N-methyl-1-(3-phenyl-5-isoxazolyl)-N-(4-pyridinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7878319
• LogD (pH = 7.4): 2.4083796
• Log P: 2.7390654
• 摩尔折射率: 83.1401 cm^3
• 极化性: 33.04726 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.82
• LOG S: -0.48
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5