(2R,6R)-1-[2-(3-methoxyphenoxymethyl)-1,3-oxazole-4-carbonyl]-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine

• ChemBase编号: 352712
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: c1(C(=O)N2[C@@H](C=CC[C@H]2CC=C)C)nc(oc1)COc1cc(OC)ccc1
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)c1coc(n1)COc1cccc(c1)OC)C
• InChI: InChI=1S/C21H24N2O4/c1-4-7-16-9-5-8-15(2)23(16)21(24)19-13-27-20(22-19)14-26-18-11-6-10-17(12-18)25-3/h4-6,8,10-13,15-16H,1,7,9,14H2,2-3H3/t15-,16-/m1/s1
• InChIKey: HFUNLCNEOWAPIF-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-1-[2-(3-methoxyphenoxymethyl)-1,3-oxazole-4-carbonyl]-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine
• IUPAC传统名: (2R,6R)-1-[2-(3-methoxyphenoxymethyl)-1,3-oxazole-4-carbonyl]-2-methyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridine
• 别名: (2R*,6R*)-2-allyl-1-({2-[(3-methoxyphenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)-6-methyl-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.221882
• LogD (pH = 7.4): 3.221882
• Log P: 3.221882
• 摩尔折射率: 103.2445 cm^3
• 极化性: 39.147102 Å^3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.98
• LOG S: -3.39
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 6