4-methyl-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1,2,3,6-tetrahydropyridine

• ChemBase编号: 584134
• 分子式: C16H18N2O
• 平均质量: 254.32692
• 单一同位素质量: 254.14191321
• SMILES: n1c(cc(o1)CN1CC=C(CC1)C)c1ccccc1
• Canonical SMILES: CC1=CCN(CC1)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C16H18N2O/c1-13-7-9-18(10-8-13)12-15-11-16(17-19-15)14-5-3-2-4-6-14/h2-7,11H,8-10,12H2,1H3
• InChIKey: RYPZCFRGMHXULQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1,2,3,6-tetrahydropyridine
• IUPAC传统名: 4-methyl-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-3,6-dihydro-2H-pyridine
• 别名: 4-methyl-1-[(3-phenylisoxazol-5-yl)methyl]-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.6073651
• LogD (pH = 7.4): 2.3760722
• Log P: 3.119978
• 摩尔折射率: 78.071 cm^3
• 极化性: 30.76356 Å^3
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.61
• LOG S: -2.28
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 3