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

• ChemBase编号: 594443
• 分子式: C18H22ClN3O4
• 平均质量: 379.83798
• 单一同位素质量: 379.12988388
• SMILES: c1(noc(c1)COc1cc(Cl)cnc1)C(=O)N(CCC1CCOCC1)C
• Canonical SMILES: Clc1cncc(c1)OCc1onc(c1)C(=O)N(CCC1CCOCC1)C
• InChI: InChI=1S/C18H22ClN3O4/c1-22(5-2-13-3-6-24-7-4-13)18(23)17-9-16(26-21-17)12-25-15-8-14(19)10-20-11-15/h8-11,13H,2-7,12H2,1H3
• InChIKey: QCORFUMBQQSYMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.682216
• LogD (pH = 7.4): 1.6831985
• Log P: 1.683211
• 摩尔折射率: 97.5725 cm^3
• 极化性: 37.05793 Å^3
• 极化表面积: 77.69 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: 0
• Log P: 1.33
• LOG S: -3.03
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 7