2-(5-{[(4-methoxynaphthalen-1-yl)oxy]methyl}-1,2-oxazole-3-carbonyl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 445187
• 分子式: C25H22N2O4
• 平均质量: 414.45318
• 单一同位素质量: 414.15795719
• SMILES: c1(C(=O)N2Cc3c(CC2)cccc3)noc(c1)COc1c2c(c(cc1)OC)cccc2
• Canonical SMILES: COc1ccc(c2c1cccc2)OCc1onc(c1)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C25H22N2O4/c1-29-23-10-11-24(21-9-5-4-8-20(21)23)30-16-19-14-22(26-31-19)25(28)27-13-12-17-6-2-3-7-18(17)15-27/h2-11,14H,12-13,15-16H2,1H3
• InChIKey: VLPMDZVBFCWIBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{[(4-methoxynaphthalen-1-yl)oxy]methyl}-1,2-oxazole-3-carbonyl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-(5-{[(4-methoxynaphthalen-1-yl)oxy]methyl}-1,2-oxazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline
• 别名: 2-[(5-{[(4-methoxy-1-naphthyl)oxy]methyl}-3-isoxazolyl)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): 4.1046042
• LogD (pH = 7.4): 4.1046042
• Log P: 4.1046042
• 摩尔折射率: 117.7887 cm^3
• 极化性: 45.66899 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: 4.53
• LOG S: -5.69
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 4