N-cyclopropyl-N-{[3-(oxan-2-ylmethoxy)phenyl]methyl}quinoline-2-carboxamide

• ChemBase编号: 327441
• 分子式: C26H28N2O3
• 平均质量: 416.51212
• 单一同位素质量: 416.20999277
• SMILES: C(=O)(N(C1CC1)Cc1cc(OCC2OCCCC2)ccc1)c1nc2c(cc1)cccc2
• Canonical SMILES: O=C(N(C1CC1)Cc1cccc(c1)OCC1CCCCO1)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C26H28N2O3/c29-26(25-14-11-20-7-1-2-10-24(20)27-25)28(21-12-13-21)17-19-6-5-9-22(16-19)31-18-23-8-3-4-15-30-23/h1-2,5-7,9-11,14,16,21,23H,3-4,8,12-13,15,17-18H2
• InChIKey: GYCRYZXHMBFJDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-{[3-(oxan-2-ylmethoxy)phenyl]methyl}quinoline-2-carboxamide
• IUPAC传统名: N-cyclopropyl-N-{[3-(oxan-2-ylmethoxy)phenyl]methyl}quinoline-2-carboxamide
• 别名: N-cyclopropyl-N-[3-(tetrahydro-2H-pyran-2-ylmethoxy)benzyl]-2-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.7102633
• LogD (pH = 7.4): 4.710267
• Log P: 4.710267
• 摩尔折射率: 119.6218 cm^3
• 极化性: 47.71476 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.14
• LOG S: -5.59
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7