5-(2,6-dimethylphenoxymethyl)-N-{[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 438221
• 分子式: C21H27N3O5
• 平均质量: 401.45618
• 单一同位素质量: 401.19507098
• SMILES: c1(noc(c1)COc1c(cccc1C)C)C(=O)NCC1CN(C(=O)C1)CCOC
• Canonical SMILES: COCCN1CC(CC1=O)CNC(=O)c1noc(c1)COc1c(C)cccc1C
• InChI: InChI=1S/C21H27N3O5/c1-14-5-4-6-15(2)20(14)28-13-17-10-18(23-29-17)21(26)22-11-16-9-19(25)24(12-16)7-8-27-3/h4-6,10,16H,7-9,11-13H2,1-3H3,(H,22,26)
• InChIKey: WJSONXCTLLEICV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-dimethylphenoxymethyl)-N-{[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,6-dimethylphenoxymethyl)-N-{[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl}-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,6-dimethylphenoxy)methyl]-N-{[1-(2-methoxyethyl)-5-oxo-3-pyrrolidinyl]methyl}-3-isoxazolecarboxamide

理论计算性质

Provided by Chembridge

• Log P: 2.13
• LOG S: -3.73
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 6
• 质子供体: 1

JChem

• 摩尔折射率: 108.3771 cm^3
• 极化性: 40.766056 Å^3
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 12.176439
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3971227
• LogD (pH = 7.4): 1.3971164
• Log P: 1.397123