5-(4-chloro-3,5-dimethylphenoxymethyl)-N-methyl-N-(pyrazin-2-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 545877
• 分子式: C19H19ClN4O3
• 平均质量: 386.83216
• 单一同位素质量: 386.11456817
• SMILES: c1(noc(c1)COc1cc(c(c(c1)C)Cl)C)C(=O)N(Cc1nccnc1)C
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1cc(C)c(c(c1)C)Cl)Cc1cnccn1
• InChI: InChI=1S/C19H19ClN4O3/c1-12-6-15(7-13(2)18(12)20)26-11-16-8-17(23-27-16)19(25)24(3)10-14-9-21-4-5-22-14/h4-9H,10-11H2,1-3H3
• InChIKey: PJZATJHLHCGRMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-chloro-3,5-dimethylphenoxymethyl)-N-methyl-N-(pyrazin-2-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(4-chloro-3,5-dimethylphenoxymethyl)-N-methyl-N-(pyrazin-2-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-methyl-N-(2-pyrazinylmethyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5099218
• LogD (pH = 7.4): 2.5099244
• Log P: 2.5099247
• 摩尔折射率: 101.6169 cm^3
• 极化性: 38.204166 Å^3
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.38
• LOG S: -4.16
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 6