N-({4-[(3-fluorophenyl)methoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)quinoline-2-carboxamide

• ChemBase编号: 584708
• 分子式: C29H27FN2O3
• 平均质量: 470.5346832
• 单一同位素质量: 470.20057095
• SMILES: N(C(=O)c1nc2c(cc1)cccc2)(Cc1ccc(OCc2cc(F)ccc2)cc1)CC1OCCC1
• Canonical SMILES: Fc1cccc(c1)COc1ccc(cc1)CN(C(=O)c1ccc2c(n1)cccc2)CC1CCCO1
• InChI: InChI=1S/C29H27FN2O3/c30-24-7-3-5-22(17-24)20-35-25-13-10-21(11-14-25)18-32(19-26-8-4-16-34-26)29(33)28-15-12-23-6-1-2-9-27(23)31-28/h1-3,5-7,9-15,17,26H,4,8,16,18-20H2
• InChIKey: HDPRAYSHGFIBPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-[(3-fluorophenyl)methoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)quinoline-2-carboxamide
• IUPAC传统名: N-({4-[(3-fluorophenyl)methoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)quinoline-2-carboxamide
• 别名: N-{4-[(3-fluorobenzyl)oxy]benzyl}-N-(tetrahydro-2-furanylmethyl)-2-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.667305
• LogD (pH = 7.4): 5.6673093
• Log P: 5.6673093
• 摩尔折射率: 132.6386 cm^3
• 极化性: 52.1438 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: 5.63
• LOG S: -6.15
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 8