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

• ChemBase编号: 784244
• 分子式: C16H25N3O4
• 平均质量: 323.3874
• 单一同位素质量: 323.1845063
• SMILES: c1(cc(no1)CC(C)C)C(=O)NCC1CN(C(=O)C1)CCOC
• Canonical SMILES: COCCN1CC(CC1=O)CNC(=O)c1onc(c1)CC(C)C
• InChI: InChI=1S/C16H25N3O4/c1-11(2)6-13-8-14(23-18-13)16(21)17-9-12-7-15(20)19(10-12)4-5-22-3/h8,11-12H,4-7,9-10H2,1-3H3,(H,17,21)
• InChIKey: SQWOTHAAHVOYRI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.456737
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.018879514
• LogD (pH = 7.4): -0.018912032
• Log P: -0.018878259
• 摩尔折射率: 85.9589 cm^3
• 极化性: 32.432526 Å^3
• 极化表面积: 84.67 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: 5
• 质子供体: 1
• Log P: -0.19
• LOG S: -2.71
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 8