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

• ChemBase编号: 562758
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: c1(nc(oc1)COc1cc(OC)ccc1)C(=O)N1C[C@H]2[C@H](CC1)CCCC2
• Canonical SMILES: COc1cccc(c1)OCc1occ(n1)C(=O)N1CC[C@H]2[C@H](C1)CCCC2
• InChI: InChI=1S/C21H26N2O4/c1-25-17-7-4-8-18(11-17)26-14-20-22-19(13-27-20)21(24)23-10-9-15-5-2-3-6-16(15)12-23/h4,7-8,11,13,15-16H,2-3,5-6,9-10,12,14H2,1H3/t15-,16-/m0/s1
• InChIKey: PBMNHUYSRHRGPN-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-2-[2-(3-methoxyphenoxymethyl)-1,3-oxazole-4-carbonyl]-decahydroisoquinoline
• IUPAC传统名: (4aS,8aR)-2-[2-(3-methoxyphenoxymethyl)-1,3-oxazole-4-carbonyl]-octahydro-1H-isoquinoline
• 别名: (4aS*,8aR*)-2-({2-[(3-methoxyphenoxy)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): 3.0090466
• LogD (pH = 7.4): 3.0090466
• Log P: 3.0090466
• 摩尔折射率: 100.6952 cm^3
• 极化性: 38.914707 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: 3.08
• LOG S: -3.88
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 4