(4aS,8aR)-2-[2-(2-methoxy-4-methylphenoxymethyl)-1,3-oxazole-4-carbonyl]-decahydroisoquinoline

• ChemBase编号: 399135
• 分子式: C22H28N2O4
• 平均质量: 384.46872
• 单一同位素质量: 384.20490739
• SMILES: c1(nc(oc1)COc1c(cc(cc1)C)OC)C(=O)N1C[C@H]2[C@H](CC1)CCCC2
• Canonical SMILES: COc1cc(C)ccc1OCc1occ(n1)C(=O)N1CC[C@H]2[C@H](C1)CCCC2
• InChI: InChI=1S/C22H28N2O4/c1-15-7-8-19(20(11-15)26-2)27-14-21-23-18(13-28-21)22(25)24-10-9-16-5-3-4-6-17(16)12-24/h7-8,11,13,16-17H,3-6,9-10,12,14H2,1-2H3/t16-,17-/m0/s1
• InChIKey: FMTICCYWDLBIAX-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-2-[2-(2-methoxy-4-methylphenoxymethyl)-1,3-oxazole-4-carbonyl]-decahydroisoquinoline
• IUPAC传统名: (4aS,8aR)-2-[2-(2-methoxy-4-methylphenoxymethyl)-1,3-oxazole-4-carbonyl]-octahydro-1H-isoquinoline
• 别名: (4aS*,8aR*)-2-({2-[(2-methoxy-4-methylphenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)decahydroisoquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5224679
• LogD (pH = 7.4): 3.5224679
• Log P: 3.5224679
• 摩尔折射率: 105.7364 cm^3
• 极化性: 40.67671 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: 3.23
• LOG S: -4.58
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 4