(2R,6R)-6-methyl-1-{[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl}-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine

• ChemBase编号: 713879
• 分子式: C21H26N2O
• 平均质量: 322.44394
• 单一同位素质量: 322.20451346
• SMILES: n1c(c(oc1c1ccc(cc1)C)C)CN1[C@@H](C=CC[C@H]1CC=C)C
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1Cc1nc(oc1C)c1ccc(cc1)C)C
• InChI: InChI=1S/C21H26N2O/c1-5-7-19-9-6-8-16(3)23(19)14-20-17(4)24-21(22-20)18-12-10-15(2)11-13-18/h5-6,8,10-13,16,19H,1,7,9,14H2,2-4H3/t16-,19-/m1/s1
• InChIKey: MTFVZLPVIHLNQS-VQIMIIECSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-6-methyl-1-{[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl}-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine
• IUPAC传统名: (2R,6R)-2-methyl-1-{[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl}-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridine
• 别名: (2R*,6R*)-2-allyl-6-methyl-1-{[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-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): 2.0551093
• LogD (pH = 7.4): 3.8234584
• Log P: 4.816364
• 摩尔折射率: 111.1917 cm^3
• 极化性: 38.89443 Å^3
• 极化表面积: 29.27 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: 3
• 质子供体: 0
• Log P: 4.99
• LOG S: -3.7
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 5