6-{[5-(morpholin-4-ylmethyl)quinolin-8-yl]oxy}pyridine-3-carboxamide

• ChemBase编号: 624462
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c12c(Oc3ncc(C(=O)N)cc3)ccc(c1cccn2)CN1CCOCC1
• Canonical SMILES: NC(=O)c1ccc(nc1)Oc1ccc(c2c1nccc2)CN1CCOCC1
• InChI: InChI=1S/C20H20N4O3/c21-20(25)14-4-6-18(23-12-14)27-17-5-3-15(13-24-8-10-26-11-9-24)16-2-1-7-22-19(16)17/h1-7,12H,8-11,13H2,(H2,21,25)
• InChIKey: VWARSSBHDRWVHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[5-(morpholin-4-ylmethyl)quinolin-8-yl]oxy}pyridine-3-carboxamide
• IUPAC传统名: 6-{[5-(morpholin-4-ylmethyl)quinolin-8-yl]oxy}pyridine-3-carboxamide
• 别名: 6-{[5-(morpholin-4-ylmethyl)quinolin-8-yl]oxy}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.466056
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.19629984
• LogD (pH = 7.4): 1.4691796
• Log P: 1.5815094
• 摩尔折射率: 101.0723 cm^3
• 极化性: 39.904602 Å^3
• 极化表面积: 90.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.47
• LOG S: -2.26
• 极化表面积: 90.57 Å^2
• 可自由旋转的化学键: 5