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

• ChemBase编号: 496187
• 分子式: C27H25FN2O2S
• 平均质量: 460.5630032
• 单一同位素质量: 460.16207727
• SMILES: n1c(c(CN(C(=O)c2cc(F)ccc2)CC2OCCC2)cc2c1cc(cc2)C)c1sccc1
• Canonical SMILES: Cc1ccc2c(c1)nc(c(c2)CN(C(=O)c1cccc(c1)F)CC1CCCO1)c1cccs1
• InChI: InChI=1S/C27H25FN2O2S/c1-18-9-10-19-14-21(26(29-24(19)13-18)25-8-4-12-33-25)16-30(17-23-7-3-11-32-23)27(31)20-5-2-6-22(28)15-20/h2,4-6,8-10,12-15,23H,3,7,11,16-17H2,1H3
• InChIKey: YOTIHJNQBIKUJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.0373135
• LogD (pH = 7.4): 6.0382895
• Log P: 6.038302
• 摩尔折射率: 128.6301 cm^3
• 极化性: 51.4085 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.82
• LOG S: -7.09
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6