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

• ChemBase编号: 651770
• 分子式: C18H17ClN4O3
• 平均质量: 372.80558
• 单一同位素质量: 372.0989181
• SMILES: c1(noc(c1)COc1cc(Cl)cnc1)C(=O)N(Cc1c(cncc1)C)C
• Canonical SMILES: Clc1cncc(c1)OCc1onc(c1)C(=O)N(Cc1ccncc1C)C
• InChI: InChI=1S/C18H17ClN4O3/c1-12-7-20-4-3-13(12)10-23(2)18(24)17-6-16(26-22-17)11-25-15-5-14(19)8-21-9-15/h3-9H,10-11H2,1-2H3
• InChIKey: IHWZEVXRABLQIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6384425
• LogD (pH = 7.4): 1.9096624
• Log P: 1.9150313
• 摩尔折射率: 97.0979 cm^3
• 极化性: 36.471043 Å^3
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.69
• LOG S: -3.21
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 6