2-{[5-(morpholin-4-ylmethyl)quinolin-8-yl]oxy}pyridine-3-carboxamide

• ChemBase编号: 663893
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c1(c(C(=O)N)cccn1)Oc1c2c(c(CN3CCOCC3)cc1)cccn2
• Canonical SMILES: NC(=O)c1cccnc1Oc1ccc(c2c1nccc2)CN1CCOCC1
• InChI: InChI=1S/C20H20N4O3/c21-19(25)16-4-2-8-23-20(16)27-17-6-5-14(13-24-9-11-26-12-10-24)15-3-1-7-22-18(15)17/h1-8H,9-13H2,(H2,21,25)
• InChIKey: KJTSDDFZVUGWLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[5-(morpholin-4-ylmethyl)quinolin-8-yl]oxy}pyridine-3-carboxamide
• IUPAC传统名: 2-{[5-(morpholin-4-ylmethyl)quinolin-8-yl]oxy}pyridine-3-carboxamide
• 别名: 2-{[5-(morpholin-4-ylmethyl)quinolin-8-yl]oxy}nicotinamide

理论计算性质

JChem

• Acid pKa: 12.473571
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.19750984
• LogD (pH = 7.4): 1.4694731
• Log P: 1.5815094
• 摩尔折射率: 101.0723 cm^3
• 极化性: 39.90708 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: 0.03
• LOG S: -3.19
• 极化表面积: 90.57 Å^2
• 可自由旋转的化学键: 5