5-(4-chloro-2-methoxyphenoxymethyl)-N-(3-hydroxypropyl)-N-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 698450
• 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)N(CCCO)C
• Canonical SMILES: OCCCN(C(=O)c1noc(c1)COc1ccc(cc1OC)Cl)C
• InChI: InChI=1S/C16H19ClN2O5/c1-19(6-3-7-20)16(21)13-9-12(24-18-13)10-23-14-5-4-11(17)8-15(14)22-2/h4-5,8-9,20H,3,6-7,10H2,1-2H3
• InChIKey: QCVYPWIQHBLQLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-chloro-2-methoxyphenoxymethyl)-N-(3-hydroxypropyl)-N-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(4-chloro-2-methoxyphenoxymethyl)-N-(3-hydroxypropyl)-N-methyl-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-chloro-2-methoxyphenoxy)methyl]-N-(3-hydroxypropyl)-N-methylisoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.932523
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.324668
• LogD (pH = 7.4): 1.324668
• Log P: 1.324668
• 摩尔折射率: 89.3788 cm^3
• 极化性: 33.774506 Å^3
• 极化表面积: 85.03 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: 1
• Log P: 0.2
• LOG S: -3.27
• 极化表面积: 85.03 Å^2
• 可自由旋转的化学键: 8