5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-{[4-(morpholin-4-yl)phenyl]methyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 591073
• 分子式: C21H21ClN4O4
• 平均质量: 428.86884
• 单一同位素质量: 428.12513285
• SMILES: c1(noc(c1)COc1cc(Cl)cnc1)C(=O)NCc1ccc(N2CCOCC2)cc1
• Canonical SMILES: Clc1cncc(c1)OCc1onc(c1)C(=O)NCc1ccc(cc1)N1CCOCC1
• InChI: InChI=1S/C21H21ClN4O4/c22-16-9-18(13-23-12-16)29-14-19-10-20(25-30-19)21(27)24-11-15-1-3-17(4-2-15)26-5-7-28-8-6-26/h1-4,9-10,12-13H,5-8,11,14H2,(H,24,27)
• InChIKey: NIEXTDJSWDAFAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-{[4-(morpholin-4-yl)phenyl]methyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-{[4-(morpholin-4-yl)phenyl]methyl}-1,2-oxazole-3-carboxamide
• 别名: 5-{[(5-chloro-3-pyridinyl)oxy]methyl}-N-[4-(4-morpholinyl)benzyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.208278
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2841291
• LogD (pH = 7.4): 2.2851307
• Log P: 2.2851496
• 摩尔折射率: 112.82 cm^3
• 极化性: 42.2402 Å^3
• 极化表面积: 89.72 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: 6
• 质子供体: 1
• Log P: 2.88
• LOG S: -5.14
• 极化表面积: 89.72 Å^2
• 可自由旋转的化学键: 7