(3aR,7aS)-2-[2-(4-methoxyphenoxymethyl)-1,3-oxazole-4-carbonyl]-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole

• ChemBase编号: 724671
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: c1(C(=O)N2C[C@H]3[C@@H](C2)CC=C(C3)C)nc(oc1)COc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OCc1occ(n1)C(=O)N1C[C@H]2[C@@H](C1)CC=C(C2)C
• InChI: InChI=1S/C21H24N2O4/c1-14-3-4-15-10-23(11-16(15)9-14)21(24)19-12-27-20(22-19)13-26-18-7-5-17(25-2)6-8-18/h3,5-8,12,15-16H,4,9-11,13H2,1-2H3/t15-,16+/m1/s1
• InChIKey: WEEXEZITYCRGRJ-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,7aS)-2-[2-(4-methoxyphenoxymethyl)-1,3-oxazole-4-carbonyl]-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC传统名: (3aR,7aS)-2-[2-(4-methoxyphenoxymethyl)-1,3-oxazole-4-carbonyl]-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole
• 别名: (3aR*,7aS*)-2-({2-[(4-methoxyphenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5238712
• LogD (pH = 7.4): 2.5238712
• Log P: 2.5238712
• 摩尔折射率: 101.4158 cm^3
• 极化性: 38.66863 Å^3
• 极化表面积: 64.8 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: 5
• 质子供体: 0
• Log P: 1.9
• LOG S: -3.51
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 5