5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 652248
• 分子式: C14H12ClN3O5S
• 平均质量: 369.78018
• 单一同位素质量: 369.01861918
• SMILES: S1(=O)(=O)CC(NC(=O)c2noc(c2)COc2cc(Cl)cnc2)C=C1
• Canonical SMILES: Clc1cncc(c1)OCc1onc(c1)C(=O)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C14H12ClN3O5S/c15-9-3-11(6-16-5-9)22-7-12-4-13(18-23-12)14(19)17-10-1-2-24(20,21)8-10/h1-6,10H,7-8H2,(H,17,19)
• InChIKey: IIOFRUCQXXUMFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-1,2-oxazole-3-carboxamide
• 别名: 5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-(1,1-dioxido-2,3-dihydro-3-thienyl)isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.296777
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.23361354
• LogD (pH = 7.4): -0.23263592
• Log P: -0.2326185
• 摩尔折射率: 85.1654 cm^3
• 极化性: 33.079464 Å^3
• 极化表面积: 111.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.48
• LOG S: -2.8
• 极化表面积: 111.39 Å^2
• 可自由旋转的化学键: 5