N-(3-methoxypropyl)-N-{[2-(3-methylphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}oxolane-2-carboxamide

• ChemBase编号: 563656
• 分子式: C27H32N2O3S
• 平均质量: 464.61958
• 单一同位素质量: 464.21336389
• SMILES: n1c(c(CN(C(=O)C2OCCC2)CCCOC)cc2c1cc(SC)cc2)c1cc(ccc1)C
• Canonical SMILES: COCCCN(C(=O)C1CCCO1)Cc1cc2ccc(cc2nc1c1cccc(c1)C)SC
• InChI: InChI=1S/C27H32N2O3S/c1-19-7-4-8-21(15-19)26-22(16-20-10-11-23(33-3)17-24(20)28-26)18-29(12-6-13-31-2)27(30)25-9-5-14-32-25/h4,7-8,10-11,15-17,25H,5-6,9,12-14,18H2,1-3H3
• InChIKey: VEUDJOWYTKCXHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methoxypropyl)-N-{[2-(3-methylphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}oxolane-2-carboxamide
• IUPAC传统名: N-(3-methoxypropyl)-N-{[2-(3-methylphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}oxolane-2-carboxamide
• 别名: N-(3-methoxypropyl)-N-{[2-(3-methylphenyl)-7-(methylthio)-3-quinolinyl]methyl}tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 19.907673
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.928563
• LogD (pH = 7.4): 4.9304976
• Log P: 4.9305224
• 摩尔折射率: 135.0061 cm^3
• 极化性: 54.871376 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.03
• LOG S: -5.11
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7