N-cyclopentyl-N-{[4-(oxolan-3-yloxy)phenyl]methyl}quinoline-2-carboxamide

• ChemBase编号: 396981
• 分子式: C26H28N2O3
• 平均质量: 416.51212
• 单一同位素质量: 416.20999277
• SMILES: C(=O)(N(Cc1ccc(OC2CCOC2)cc1)C1CCCC1)c1nc2c(cc1)cccc2
• Canonical SMILES: O=C(N(C1CCCC1)Cc1ccc(cc1)OC1COCC1)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C26H28N2O3/c29-26(25-14-11-20-5-1-4-8-24(20)27-25)28(21-6-2-3-7-21)17-19-9-12-22(13-10-19)31-23-15-16-30-18-23/h1,4-5,8-14,21,23H,2-3,6-7,15-18H2
• InChIKey: GZNWLIMTIUMQAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-{[4-(oxolan-3-yloxy)phenyl]methyl}quinoline-2-carboxamide
• IUPAC传统名: N-cyclopentyl-N-{[4-(oxolan-3-yloxy)phenyl]methyl}quinoline-2-carboxamide
• 别名: N-cyclopentyl-N-[4-(tetrahydro-3-furanyloxy)benzyl]-2-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.6374693
• LogD (pH = 7.4): 4.637473
• Log P: 4.637473
• 摩尔折射率: 119.5782 cm^3
• 极化性: 47.714558 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.21
• LOG S: -4.73
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 6