1-(3-methoxy-4-{[3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1,2-oxazol-5-yl]methoxy}phenyl)ethan-1-one

• ChemBase编号: 394561
• 分子式: C23H22N2O5
• 平均质量: 406.43118
• 单一同位素质量: 406.15287181
• SMILES: c1(C(=O)N2Cc3c(CC2)cccc3)noc(c1)COc1c(cc(C(=O)C)cc1)OC
• Canonical SMILES: COc1cc(ccc1OCc1onc(c1)C(=O)N1CCc2c(C1)cccc2)C(=O)C
• InChI: InChI=1S/C23H22N2O5/c1-15(26)17-7-8-21(22(11-17)28-2)29-14-19-12-20(24-30-19)23(27)25-10-9-16-5-3-4-6-18(16)13-25/h3-8,11-12H,9-10,13-14H2,1-2H3
• InChIKey: NZDKRXMOVBZSHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxy-4-{[3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1,2-oxazol-5-yl]methoxy}phenyl)ethan-1-one
• IUPAC传统名: 1-(4-{[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,2-oxazol-5-yl]methoxy}-3-methoxyphenyl)ethanone
• 别名: 1-(4-{[3-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-5-isoxazolyl]methoxy}-3-methoxyphenyl)ethanone

理论计算性质

JChem

• 极化性: 41.928303 Å^3
• 极化表面积: 81.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 16.135126
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6727748
• LogD (pH = 7.4): 2.6727748
• Log P: 2.6727748
• 摩尔折射率: 111.7413 cm^3

Provided by Chembridge

• 极化表面积: 81.87 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0
• Log P: 2.68
• LOG S: -4.28