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

• ChemBase编号: 605688
• 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)N(CC1OCCCC1)C
• Canonical SMILES: Clc1cncc(c1)OCc1onc(c1)C(=O)N(CC1CCCCO1)C
• InChI: InChI=1S/C17H20ClN3O4/c1-21(10-13-4-2-3-5-23-13)17(22)16-7-15(25-20-16)11-24-14-6-12(18)8-19-9-14/h6-9,13H,2-5,10-11H2,1H3
• InChIKey: GTGOUEBIPYIHSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.756972
• LogD (pH = 7.4): 1.7579544
• Log P: 1.7579669
• 摩尔折射率: 92.4567 cm^3
• 极化性: 35.23176 Å^3
• 极化表面积: 77.69 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: 1.85
• LOG S: -3.11
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 6