N-[2-(dimethylamino)ethyl]-N-{[2-(4-methoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}oxolane-2-carboxamide

• ChemBase编号: 626568
• 分子式: C27H33N3O3S
• 平均质量: 479.63422
• 单一同位素质量: 479.22426293
• SMILES: n1c(c(CN(C(=O)C2OCCC2)CCN(C)C)cc2c1cc(SC)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1nc2cc(SC)ccc2cc1CN(C(=O)C1CCCO1)CCN(C)C
• InChI: InChI=1S/C27H33N3O3S/c1-29(2)13-14-30(27(31)25-6-5-15-33-25)18-21-16-20-9-12-23(34-4)17-24(20)28-26(21)19-7-10-22(32-3)11-8-19/h7-12,16-17,25H,5-6,13-15,18H2,1-4H3
• InChIKey: MQKCQEBDRQHODR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-{[2-(4-methoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}oxolane-2-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-{[2-(4-methoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}oxolane-2-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[2-(4-methoxyphenyl)-7-(methylthio)-3-quinolinyl]methyl}tetrahydro-2-furancarboxamide

理论计算性质

JChem

• LogD (pH = 7.4): 3.1662536
• Log P: 4.26509
• 摩尔折射率: 138.5383 cm^3
• 极化性: 56.453194 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 19.896418
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4083806

Provided by Chembridge

• Log P: 4.66
• LOG S: -3.21
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0