2-[2-(2-methoxy-4-methylphenoxymethyl)-1,3-oxazole-4-carbonyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 473729
• 分子式: C22H22N2O4
• 平均质量: 378.42108
• 单一同位素质量: 378.15795719
• SMILES: c1(nc(oc1)COc1c(cc(cc1)C)OC)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: COc1cc(C)ccc1OCc1occ(n1)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H22N2O4/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/h3-8,11,13H,9-10,12,14H2,1-2H3
• InChIKey: WWKSMIYWQNTPHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2-methoxy-4-methylphenoxymethyl)-1,3-oxazole-4-carbonyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-[2-(2-methoxy-4-methylphenoxymethyl)-1,3-oxazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline
• 别名: 2-({2-[(2-methoxy-4-methylphenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.35906
• LogD (pH = 7.4): 3.35906
• Log P: 3.35906
• 摩尔折射率: 105.0966 cm^3
• 极化性: 39.93527 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: -4.27
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 4