(1R)-1-[(4-methoxyphenyl)methyl]-2-(5-methyl-1,2-oxazole-3-carbonyl)-1,2,3,4,5,6,7,8-octahydroisoquinoline

• ChemBase编号: 782538
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: N1(C(=O)c2noc(c2)C)[C@@H](C2=C(CC1)CCCC2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C[C@@H]1C2=C(CCCC2)CCN1C(=O)c1noc(c1)C
• InChI: InChI=1S/C22H26N2O3/c1-15-13-20(23-27-15)22(25)24-12-11-17-5-3-4-6-19(17)21(24)14-16-7-9-18(26-2)10-8-16/h7-10,13,21H,3-6,11-12,14H2,1-2H3/t21-/m1/s1
• InChIKey: CULFLQDCEJIJMW-OAQYLSRUSA-N

名称和登记号

名称

• IUPAC标准名: (1R)-1-[(4-methoxyphenyl)methyl]-2-(5-methyl-1,2-oxazole-3-carbonyl)-1,2,3,4,5,6,7,8-octahydroisoquinoline
• IUPAC传统名: (1R)-1-[(4-methoxyphenyl)methyl]-2-(5-methyl-1,2-oxazole-3-carbonyl)-3,4,5,6,7,8-hexahydro-1H-isoquinoline
• 别名: (1R)-1-(4-methoxybenzyl)-2-[(5-methylisoxazol-3-yl)carbonyl]-1,2,3,4,5,6,7,8-octahydroisoquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6929114
• LogD (pH = 7.4): 3.6929114
• Log P: 3.6929114
• 摩尔折射率: 105.7189 cm^3
• 极化性: 39.746555 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.13
• LOG S: -4.54
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4