5-(4-chloro-2-methoxyphenoxymethyl)-N-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 334953
• 分子式: C17H18ClN5O4
• 平均质量: 391.80892
• 单一同位素质量: 391.10473176
• SMILES: c1(noc(c1)COc1c(cc(cc1)Cl)OC)C(=O)NC(Cn1ncnc1)C
• Canonical SMILES: COc1cc(Cl)ccc1OCc1onc(c1)C(=O)NC(Cn1cncn1)C
• InChI: InChI=1S/C17H18ClN5O4/c1-11(7-23-10-19-9-20-23)21-17(24)14-6-13(27-22-14)8-26-15-4-3-12(18)5-16(15)25-2/h3-6,9-11H,7-8H2,1-2H3,(H,21,24)
• InChIKey: XIYYBPPVLNFJAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-chloro-2-methoxyphenoxymethyl)-N-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(4-chloro-2-methoxyphenoxymethyl)-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-chloro-2-methoxyphenoxy)methyl]-N-[1-methyl-2-(1H-1,2,4-triazol-1-yl)ethyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.285809
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6905326
• LogD (pH = 7.4): 1.6907626
• Log P: 1.6907706
• 摩尔折射率: 109.9097 cm^3
• 极化性: 36.86113 Å^3
• 极化表面积: 104.3 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: 8
• 质子供体: 1
• Log P: 2.02
• LOG S: -4.14
• 极化表面积: 104.3 Å^2
• 可自由旋转的化学键: 7