5-(2,5-dimethylphenoxymethyl)-N-methyl-N-(1-methylpyrrolidin-3-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 373716
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(C(=O)N(C2CN(CC2)C)C)noc(c1)COc1c(ccc(c1)C)C
• Canonical SMILES: CN1CCC(C1)N(C(=O)c1noc(c1)COc1cc(C)ccc1C)C
• InChI: InChI=1S/C19H25N3O3/c1-13-5-6-14(2)18(9-13)24-12-16-10-17(20-25-16)19(23)22(4)15-7-8-21(3)11-15/h5-6,9-10,15H,7-8,11-12H2,1-4H3
• InChIKey: KRHTYEPLNCIZGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,5-dimethylphenoxymethyl)-N-methyl-N-(1-methylpyrrolidin-3-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,5-dimethylphenoxymethyl)-N-methyl-N-(1-methylpyrrolidin-3-yl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,5-dimethylphenoxy)methyl]-N-methyl-N-(1-methyl-3-pyrrolidinyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.16108659
• LogD (pH = 7.4): 1.9056776
• Log P: 2.5021262
• 摩尔折射率: 97.6212 cm^3
• 极化性: 36.64929 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.44
• LOG S: -3.23
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5