5-(4-chloro-2-methoxyphenoxymethyl)-N-(1-hydroxybutan-2-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 438810
• 分子式: C16H19ClN2O5
• 平均质量: 354.78546
• 单一同位素质量: 354.0982494
• SMILES: c1(noc(c1)COc1c(cc(cc1)Cl)OC)C(=O)NC(CO)CC
• Canonical SMILES: CCC(NC(=O)c1noc(c1)COc1ccc(cc1OC)Cl)CO
• InChI: InChI=1S/C16H19ClN2O5/c1-3-11(8-20)18-16(21)13-7-12(24-19-13)9-23-14-5-4-10(17)6-15(14)22-2/h4-7,11,20H,3,8-9H2,1-2H3,(H,18,21)
• InChIKey: FLKBCDGLNQVSAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-chloro-2-methoxyphenoxymethyl)-N-(1-hydroxybutan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(4-chloro-2-methoxyphenoxymethyl)-N-(1-hydroxybutan-2-yl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-chloro-2-methoxyphenoxy)methyl]-N-[1-(hydroxymethyl)propyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.2746525
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9801296
• LogD (pH = 7.4): 1.9801246
• Log P: 1.9801297
• 摩尔折射率: 88.5595 cm^3
• 极化性: 33.774548 Å^3
• 极化表面积: 93.82 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.42
• LOG S: -3.0
• 极化表面积: 93.82 Å^2
• 可自由旋转的化学键: 8