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

• ChemBase编号: 424033
• 分子式: C17H16ClN3O3S
• 平均质量: 377.84524
• 单一同位素质量: 377.06009007
• SMILES: c1(noc(c1)COc1cc(Cl)cnc1)C(=O)N(Cc1c(ccs1)C)C
• Canonical SMILES: Clc1cncc(c1)OCc1onc(c1)C(=O)N(Cc1sccc1C)C
• InChI: InChI=1S/C17H16ClN3O3S/c1-11-3-4-25-16(11)9-21(2)17(22)15-6-14(24-20-15)10-23-13-5-12(18)7-19-8-13/h3-8H,9-10H2,1-2H3
• InChIKey: ZNDZQYJDGJJMDC-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-methylthiophen-2-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-methyl-N-[(3-methyl-2-thienyl)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.04459
• LogD (pH = 7.4): 3.0455725
• Log P: 3.0455852
• 摩尔折射率: 96.1447 cm^3
• 极化性: 36.058105 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 1.8
• LOG S: -3.49
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6