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

• ChemBase编号: 630209
• 分子式: C17H20ClN3O4
• 平均质量: 365.8114
• 单一同位素质量: 365.11423382
• SMILES: c1(noc(c1)COc1cc(Cl)cnc1)C(=O)NCCC1OCCCC1
• Canonical SMILES: Clc1cncc(c1)OCc1onc(c1)C(=O)NCCC1CCCCO1
• InChI: InChI=1S/C17H20ClN3O4/c18-12-7-14(10-19-9-12)24-11-15-8-16(21-25-15)17(22)20-5-4-13-3-1-2-6-23-13/h7-10,13H,1-6,11H2,(H,20,22)
• InChIKey: WARDFMFAEXIIJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.179362
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5932555
• LogD (pH = 7.4): 1.5942316
• Log P: 1.5942506
• 摩尔折射率: 92.4254 cm^3
• 极化性: 35.231808 Å^3
• 极化表面积: 86.48 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: 2.41
• LOG S: -4.7
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 7