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

• ChemBase编号: 441652
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: c1(C(=O)N2[C@@H](C=CC[C@H]2CC=C)C)nc(oc1)COc1c(cc(cc1)C)OC
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)c1coc(n1)COc1ccc(cc1OC)C)C
• InChI: InChI=1S/C22H26N2O4/c1-5-7-17-9-6-8-16(3)24(17)22(25)18-13-28-21(23-18)14-27-19-11-10-15(2)12-20(19)26-4/h5-6,8,10-13,16-17H,1,7,9,14H2,2-4H3/t16-,17-/m1/s1
• InChIKey: HPSQIQRCIBVRBA-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-1-[2-(2-methoxy-4-methylphenoxymethyl)-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-(2-methoxy-4-methylphenoxymethyl)-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-[(2-methoxy-4-methylphenoxy)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): 3.7353034
• LogD (pH = 7.4): 3.7353034
• Log P: 3.7353034
• 摩尔折射率: 108.2857 cm^3
• 极化性: 40.910477 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: 3.13
• LOG S: -4.1
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 6