N-{[7-fluoro-2-(2-methoxyphenyl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)-2-(thiophen-3-yl)acetamide

• ChemBase编号: 456748
• 分子式: C28H27FN2O3S
• 平均质量: 490.5889832
• 单一同位素质量: 490.17264195
• SMILES: c1(nc2c(cc1CN(C(=O)Cc1cscc1)CC1OCCC1)ccc(c2)F)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1nc2cc(F)ccc2cc1CN(C(=O)Cc1cscc1)CC1CCCO1
• InChI: InChI=1S/C28H27FN2O3S/c1-33-26-7-3-2-6-24(26)28-21(14-20-8-9-22(29)15-25(20)30-28)16-31(17-23-5-4-11-34-23)27(32)13-19-10-12-35-18-19/h2-3,6-10,12,14-15,18,23H,4-5,11,13,16-17H2,1H3
• InChIKey: JHSUWRLIKXAROC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-fluoro-2-(2-methoxyphenyl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)-2-(thiophen-3-yl)acetamide
• IUPAC传统名: N-{[7-fluoro-2-(2-methoxyphenyl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)-2-(thiophen-3-yl)acetamide
• 别名: N-{[7-fluoro-2-(2-methoxyphenyl)-3-quinolinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-2-(3-thienyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.350414
• LogD (pH = 7.4): 5.3506656
• Log P: 5.350669
• 摩尔折射率: 134.3194 cm^3
• 极化性: 54.20232 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.43
• LOG S: -6.46
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7