N-[(3S,4R)-4-hydroxyoxolan-3-yl]-N-methyl-2-(pyridin-4-yl)quinoline-4-carboxamide

• ChemBase编号: 320018
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: C(=O)(c1cc(nc2c1cccc2)c1ccncc1)N([C@@H]1[C@@H](O)COC1)C
• Canonical SMILES: O[C@H]1COC[C@@H]1N(C(=O)c1cc(nc2c1cccc2)c1ccncc1)C
• InChI: InChI=1S/C20H19N3O3/c1-23(18-11-26-12-19(18)24)20(25)15-10-17(13-6-8-21-9-7-13)22-16-5-3-2-4-14(15)16/h2-10,18-19,24H,11-12H2,1H3/t18-,19-/m0/s1
• InChIKey: LKYDCWVTWABLTM-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-hydroxyoxolan-3-yl]-N-methyl-2-(pyridin-4-yl)quinoline-4-carboxamide
• IUPAC传统名: N-[(3S,4R)-4-hydroxyoxolan-3-yl]-N-methyl-2-(pyridin-4-yl)quinoline-4-carboxamide
• 别名: N-[(3S*,4R*)-4-hydroxytetrahydro-3-furanyl]-N-methyl-2-(4-pyridinyl)-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.726402
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.436691
• LogD (pH = 7.4): 1.4549881
• Log P: 1.4552279
• 摩尔折射率: 96.1656 cm^3
• 极化性: 39.634575 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.06
• LOG S: -3.11
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 3