2-[1-(2H-1,3-benzodioxol-5-ylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]acetamide

• ChemBase编号: 397029
• 分子式: C26H25N3O6
• 平均质量: 475.4932
• 单一同位素质量: 475.17433554
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(C(c1nocc1)C)C)c1ccccc1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N(C(c1nocc1)C)C)CC1(CC(=O)N(C1=O)Cc1ccc2c(c1)OCO2)c1ccccc1
• InChI: InChI=1S/C26H25N3O6/c1-17(20-10-11-35-27-20)28(2)23(30)13-26(19-6-4-3-5-7-19)14-24(31)29(25(26)32)15-18-8-9-21-22(12-18)34-16-33-21/h3-12,17H,13-16H2,1-2H3
• InChIKey: CEJANJDGCDOBLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2H-1,3-benzodioxol-5-ylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]acetamide
• IUPAC传统名: 2-[1-(2H-1,3-benzodioxol-5-ylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]acetamide
• 别名: 2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxo-3-phenyl-3-pyrrolidinyl]-N-[1-(3-isoxazolyl)ethyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 18.56665
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.3147066
• LogD (pH = 7.4): 2.3147068
• Log P: 2.3147068
• 摩尔折射率: 124.6364 cm^3
• 极化性: 48.189808 Å^3
• 极化表面积: 102.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.99
• LOG S: -3.7
• 极化表面积: 102.18 Å^2
• 可自由旋转的化学键: 7