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

• ChemBase编号: 658314
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: n1c(c(oc1c1oc(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(o1)C)C
• InChI: InChI=1S/C19H24N2O2/c1-5-7-16-9-6-8-13(2)21(16)12-17-15(4)23-19(20-17)18-11-10-14(3)22-18/h5-6,8,10-11,13,16H,1,7,9,12H2,2-4H3/t13-,16-/m1/s1
• InChIKey: GDKJJUIYOHPGQQ-CZUORRHYSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-6-methyl-1-{[5-methyl-2-(5-methylfuran-2-yl)-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-(5-methylfuran-2-yl)-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-(5-methyl-2-furyl)-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): 1.029572
• LogD (pH = 7.4): 2.7998962
• Log P: 3.5627503
• 摩尔折射率: 103.6911 cm^3
• 极化性: 35.72621 Å^3
• 极化表面积: 42.41 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: 4.38
• LOG S: -3.07
• 极化表面积: 42.41 Å^2
• 可自由旋转的化学键: 5