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

• ChemBase编号: 401557
• 分子式: C18H17ClN4O4
• 平均质量: 388.80498
• 单一同位素质量: 388.09383272
• SMILES: c1(noc(c1)COc1c(cc(cc1)OC)Cl)C(=O)N(Cc1ncncc1)C
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)N(Cc1ccncn1)C
• InChI: InChI=1S/C18H17ClN4O4/c1-23(9-12-5-6-20-11-21-12)18(24)16-8-14(27-22-16)10-26-17-4-3-13(25-2)7-15(17)19/h3-8,11H,9-10H2,1-2H3
• InChIKey: NFESRBAJBSYUCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): 1.8372221
• LogD (pH = 7.4): 1.8372447
• Log P: 1.837245
• 摩尔折射率: 98.9758 cm^3
• 极化性: 37.275085 Å^3
• 极化表面积: 90.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0

Provided by Chembridge

• Log P: 1.17
• LOG S: -3.16
• 极化表面积: 90.58 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 0